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 10:23:22 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- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.638 0.507- 52 1.10 53 1.10 13 1.86 12 1.89 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.257 0.492 0.263- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.156 0.537 0.224- 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 1.74 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.72 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 0.460- 22 1.65 21 1.65 5 1.87 4 1.89 13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87 14 0.649 0.421 0.456- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.584 0.320 0.385- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.523 0.165- 33 0.98 7 1.65 18 0.297 0.512 0.333- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.598 0.253- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.639 0.499 0.485- 14 1.65 12 1.65 23 0.653 0.712 0.351- 61 0.97 13 1.67 24 0.703 0.767 0.477- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.74 11 1.76 26 0.333 0.461 0.550- 49 1.02 48 1.02 11 1.73 27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.72 28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76 29 0.613 0.383 0.668- 69 1.02 70 1.02 16 1.72 30 0.618 0.257 0.348- 72 1.01 71 1.02 15 1.72 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.375 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.227 0.381 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 0.161 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.365 0.562 0.250- 9 1.49 43 0.346 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 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 1.02 49 0.348 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.01 51 0.466 0.579 0.407- 27 1.02 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 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.541 0.478- 5 1.10 57 0.546 0.628 0.497- 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 0.801 0.523- 24 0.97 63 0.660 0.416 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 0.306- 15 1.49 67 0.541 0.412 0.587- 16 1.49 68 0.562 0.294 0.591- 16 1.49 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.681- 29 1.02 71 0.642 0.267 0.302- 30 1.02 72 0.627 0.218 0.387- 30 1.01 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) 0.202776210 0.529202870 0.304877550 0.254214830 0.398335890 0.257096900 0.124077220 0.458115090 0.207056220 0.657754650 0.637543540 0.507164370 0.561015280 0.578755560 0.509000530 0.607605310 0.774260860 0.506045600 0.256559120 0.491532470 0.263232850 0.155917520 0.537468470 0.224480110 0.348115320 0.541183820 0.339835350 0.437360930 0.476746280 0.341130890 0.362455700 0.424364680 0.464059110 0.618319070 0.573099360 0.460113950 0.655383970 0.724006650 0.461666180 0.648706430 0.420661270 0.456484780 0.583524630 0.319535500 0.385010490 0.578420080 0.363956340 0.580180470 0.268738430 0.523398700 0.164511880 0.296891800 0.511719860 0.333233370 0.180022230 0.563170520 0.129636590 0.120786340 0.598455190 0.253392690 0.615959710 0.580889290 0.350468090 0.638616940 0.498705180 0.484682050 0.652603370 0.712242190 0.351271180 0.702633250 0.766571000 0.477318530 0.382996920 0.478961090 0.382059880 0.332907250 0.461475080 0.549634250 0.459860070 0.555974240 0.347286310 0.603231460 0.368538220 0.473811240 0.613367220 0.383445880 0.667589750 0.618092780 0.256591110 0.347573800 0.191017680 0.501158550 0.363743900 0.210695620 0.580142450 0.328578230 0.243563820 0.545131680 0.134741100 0.248934230 0.375266820 0.322877300 0.285890890 0.379073580 0.230381690 0.227411860 0.381485050 0.212244020 0.097685910 0.464799880 0.156932190 0.108334170 0.440800740 0.269192330 0.146097670 0.417857740 0.183492060 0.161492020 0.586947990 0.087262690 0.092343510 0.585500500 0.278098190 0.364767480 0.561828690 0.250415750 0.346429780 0.600010680 0.400879690 0.461019470 0.423596950 0.392912160 0.439159020 0.459651800 0.244437890 0.331110480 0.375100440 0.423209840 0.401965550 0.389795780 0.503360730 0.301202090 0.477578550 0.537765510 0.348464540 0.492679360 0.593164090 0.482317850 0.571254880 0.301235150 0.465691860 0.578701170 0.407099600 0.653990840 0.639085400 0.580302970 0.691834410 0.619107180 0.493884480 0.628354490 0.623028560 0.327968480 0.560681420 0.569429910 0.581321550 0.539053080 0.541454640 0.477554670 0.546295060 0.628455430 0.497340450 0.606725080 0.824845490 0.477240930 0.610093750 0.779652890 0.578953340 0.575387800 0.750263710 0.491932540 0.659829530 0.749986820 0.313220700 0.702976070 0.800615770 0.523474160 0.660239960 0.415549060 0.359735720 0.687850500 0.399673590 0.511314500 0.541560200 0.287970610 0.418219410 0.575376630 0.362314560 0.305590220 0.540695920 0.412327170 0.586801750 0.562019670 0.294092450 0.591397400 0.619859720 0.432221020 0.681194800 0.640626020 0.354713150 0.680694820 0.642414460 0.267252950 0.302350670 0.627303720 0.217993270 0.387385650 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) 0.20277621 0.52920287 0.30487755 0.25421483 0.39833589 0.25709690 0.12407722 0.45811509 0.20705622 0.65775465 0.63754354 0.50716437 0.56101528 0.57875556 0.50900053 0.60760531 0.77426086 0.50604560 0.25655912 0.49153247 0.26323285 0.15591752 0.53746847 0.22448011 0.34811532 0.54118382 0.33983535 0.43736093 0.47674628 0.34113089 0.36245570 0.42436468 0.46405911 0.61831907 0.57309936 0.46011395 0.65538397 0.72400665 0.46166618 0.64870643 0.42066127 0.45648478 0.58352463 0.31953550 0.38501049 0.57842008 0.36395634 0.58018047 0.26873843 0.52339870 0.16451188 0.29689180 0.51171986 0.33323337 0.18002223 0.56317052 0.12963659 0.12078634 0.59845519 0.25339269 0.61595971 0.58088929 0.35046809 0.63861694 0.49870518 0.48468205 0.65260337 0.71224219 0.35127118 0.70263325 0.76657100 0.47731853 0.38299692 0.47896109 0.38205988 0.33290725 0.46147508 0.54963425 0.45986007 0.55597424 0.34728631 0.60323146 0.36853822 0.47381124 0.61336722 0.38344588 0.66758975 0.61809278 0.25659111 0.34757380 0.19101768 0.50115855 0.36374390 0.21069562 0.58014245 0.32857823 0.24356382 0.54513168 0.13474110 0.24893423 0.37526682 0.32287730 0.28589089 0.37907358 0.23038169 0.22741186 0.38148505 0.21224402 0.09768591 0.46479988 0.15693219 0.10833417 0.44080074 0.26919233 0.14609767 0.41785774 0.18349206 0.16149202 0.58694799 0.08726269 0.09234351 0.58550050 0.27809819 0.36476748 0.56182869 0.25041575 0.34642978 0.60001068 0.40087969 0.46101947 0.42359695 0.39291216 0.43915902 0.45965180 0.24443789 0.33111048 0.37510044 0.42320984 0.40196555 0.38979578 0.50336073 0.30120209 0.47757855 0.53776551 0.34846454 0.49267936 0.59316409 0.48231785 0.57125488 0.30123515 0.46569186 0.57870117 0.40709960 0.65399084 0.63908540 0.58030297 0.69183441 0.61910718 0.49388448 0.62835449 0.62302856 0.32796848 0.56068142 0.56942991 0.58132155 0.53905308 0.54145464 0.47755467 0.54629506 0.62845543 0.49734045 0.60672508 0.82484549 0.47724093 0.61009375 0.77965289 0.57895334 0.57538780 0.75026371 0.49193254 0.65982953 0.74998682 0.31322070 0.70297607 0.80061577 0.52347416 0.66023996 0.41554906 0.35973572 0.68785050 0.39967359 0.51131450 0.54156020 0.28797061 0.41821941 0.57537663 0.36231456 0.30559022 0.54069592 0.41232717 0.58680175 0.56201967 0.29409245 0.59139740 0.61985972 0.43222102 0.68119480 0.64062602 0.35471315 0.68069482 0.64241446 0.26725295 0.30235067 0.62730372 0.21799327 0.38738565 position of ions in cartesian coordinates (Angst): 6.08328630 10.58405740 4.57316325 7.62644490 7.96671780 3.85645350 3.72231660 9.16230180 3.10584330 19.73263950 12.75087080 7.60746555 16.83045840 11.57511120 7.63500795 18.22815930 15.48521720 7.59068400 7.69677360 9.83064940 3.94849275 4.67752560 10.74936940 3.36720165 10.44345960 10.82367640 5.09753025 13.12082790 9.53492560 5.11696335 10.87367100 8.48729360 6.96088665 18.54957210 11.46198720 6.90170925 19.66151910 14.48013300 6.92499270 19.46119290 8.41322540 6.84727170 17.50573890 6.39071000 5.77515735 17.35260240 7.27912680 8.70270705 8.06215290 10.46797400 2.46767820 8.90675400 10.23439720 4.99850055 5.40066690 11.26341040 1.94454885 3.62359020 11.96910380 3.80089035 18.47879130 11.61778580 5.25702135 19.15850820 9.97410360 7.27023075 19.57810110 14.24484380 5.26906770 21.07899750 15.33142000 7.15977795 11.48990760 9.57922180 5.73089820 9.98721750 9.22950160 8.24451375 13.79580210 11.11948480 5.20929465 18.09694380 7.37076440 7.10716860 18.40101660 7.66891760 10.01384625 18.54278340 5.13182220 5.21360700 5.73053040 10.02317100 5.45615850 6.32086860 11.60284900 4.92867345 7.30691460 10.90263360 2.02111650 7.46802690 7.50533640 4.84315950 8.57672670 7.58147160 3.45572535 6.82235580 7.62970100 3.18366030 2.93057730 9.29599760 2.35398285 3.25002510 8.81601480 4.03788495 4.38293010 8.35715480 2.75238090 4.84476060 11.73895980 1.30894035 2.77030530 11.71001000 4.17147285 10.94302440 11.23657380 3.75623625 10.39289340 12.00021360 6.01319535 13.83058410 8.47193900 5.89368240 13.17477060 9.19303600 3.66656835 9.93331440 7.50200880 6.34814760 12.05896650 7.79591560 7.55041095 9.03606270 9.55157100 8.06648265 10.45393620 9.85358720 8.89746135 14.46953550 11.42509760 4.51852725 13.97075580 11.57402340 6.10649400 19.61972520 12.78170800 8.70454455 20.75503230 12.38214360 7.40826720 18.85063470 12.46057120 4.91952720 16.82044260 11.38859820 8.71982325 16.17159240 10.82909280 7.16332005 16.38885180 12.56910860 7.46010675 18.20175240 16.49690980 7.15861395 18.30281250 15.59305780 8.68430010 17.26163400 15.00527420 7.37898810 19.79488590 14.99973640 4.69831050 21.08928210 16.01231540 7.85211240 19.80719880 8.31098120 5.39603580 20.63551500 7.99347180 7.66971750 16.24680600 5.75941220 6.27329115 17.26129890 7.24629120 4.58385330 16.22087760 8.24654340 8.80202625 16.86059010 5.88184900 8.87096100 18.59579160 8.64442040 10.21792200 19.21878060 7.09426300 10.21042230 19.27243380 5.34505900 4.53526005 18.81911160 4.35986540 5.81078475 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2383 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) : 0.1447569E+04 (-0.4419209E+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 = 13785.77118600 -Hartree energ DENC = -19304.27650190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71241383 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01946157 eigenvalues EBANDS = -1103.50726315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.56924853 eV energy without entropy = 1447.54978696 energy(sigma->0) = 1447.56276134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223545E+04 (-0.1146493E+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 = 13785.77118600 -Hartree energ DENC = -19304.27650190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71241383 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03402299 eigenvalues EBANDS = -2327.06703481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.02403830 eV energy without entropy = 223.99001531 energy(sigma->0) = 224.01269731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872183E+03 (-0.5837564E+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 = 13785.77118600 -Hartree energ DENC = -19304.27650190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71241383 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03066246 eigenvalues EBANDS = -2914.28194246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.19422988 eV energy without entropy = -363.22489234 energy(sigma->0) = -363.20445070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7033087E+02 (-0.7005905E+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 = 13785.77118600 -Hartree energ DENC = -19304.27650190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71241383 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03895888 eigenvalues EBANDS = -2984.62110922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52510023 eV energy without entropy = -433.56405910 energy(sigma->0) = -433.53808652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572726E+01 (-0.1570232E+01) number of electron 184.0000039 magnetization augmentation part 8.2889345 magnetization Broyden mixing: rms(total) = 0.42619E+01 rms(broyden)= 0.42594E+01 rms(prec ) = 0.44221E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -19304.27650190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71241383 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03912288 eigenvalues EBANDS = -2986.19399963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09782664 eV energy without entropy = -435.13694951 energy(sigma->0) = -435.11086759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4600510E+02 (-0.1483259E+02) number of electron 184.0000029 magnetization augmentation part 6.3936700 magnetization Broyden mixing: rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01 rms(prec ) = 0.21189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -19733.14795483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04121772 PAW double counting = 10121.74222360 -9976.25191512 entropy T*S EENTRO = 0.04718328 eigenvalues EBANDS = -2531.53636819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09272195 eV energy without entropy = -389.13990523 energy(sigma->0) = -389.10844971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3471211E+01 (-0.1324251E+01) number of electron 184.0000027 magnetization augmentation part 6.1009660 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01 rms(prec ) = 0.10658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -19875.61258524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25823571 PAW double counting = 15014.94822698 -14870.17692067 entropy T*S EENTRO = 0.03042973 eigenvalues EBANDS = -2393.08178879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62151069 eV energy without entropy = -385.65194042 energy(sigma->0) = -385.63165393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1467056E+01 (-0.2280301E+00) number of electron 184.0000028 magnetization augmentation part 6.1975098 magnetization Broyden mixing: rms(total) = 0.43317E+00 rms(broyden)= 0.43310E+00 rms(prec ) = 0.45260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.2714 1.0741 1.0741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -19948.69623005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24837888 PAW double counting = 17228.44872888 -17083.88826186 entropy T*S EENTRO = 0.03370520 eigenvalues EBANDS = -2322.31366768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15445503 eV energy without entropy = -384.18816024 energy(sigma->0) = -384.16569010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5492080E+00 (-0.1566760E+00) number of electron 184.0000028 magnetization augmentation part 6.1696516 magnetization Broyden mixing: rms(total) = 0.12390E+00 rms(broyden)= 0.12377E+00 rms(prec ) = 0.14232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 2.2972 1.0899 0.9449 0.9449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20031.21057432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44480857 PAW double counting = 18912.09034717 -18767.83837836 entropy T*S EENTRO = 0.01631399 eigenvalues EBANDS = -2243.12065571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60524707 eV energy without entropy = -383.62156106 energy(sigma->0) = -383.61068507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7757316E-01 (-0.1505176E-01) number of electron 184.0000028 magnetization augmentation part 6.1597248 magnetization Broyden mixing: rms(total) = 0.98687E-01 rms(broyden)= 0.98643E-01 rms(prec ) = 0.11584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 2.2532 1.2221 0.9409 1.0242 1.0242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20048.72988373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.91443771 PAW double counting = 18982.44139806 -18838.16043989 entropy T*S EENTRO = 0.03817905 eigenvalues EBANDS = -2226.04425670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52767391 eV energy without entropy = -383.56585296 energy(sigma->0) = -383.54040026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2033260E-01 (-0.3395618E-01) number of electron 184.0000028 magnetization augmentation part 6.1601612 magnetization Broyden mixing: rms(total) = 0.74046E-01 rms(broyden)= 0.73910E-01 rms(prec ) = 0.88451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2037 2.2646 1.3396 0.9591 0.9591 0.8500 0.8500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20062.90235083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14398587 PAW double counting = 18972.00869596 -18827.66938094 entropy T*S EENTRO = 0.03474041 eigenvalues EBANDS = -2212.13592338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50734131 eV energy without entropy = -383.54208172 energy(sigma->0) = -383.51892145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2511199E-01 (-0.4724396E-02) number of electron 184.0000028 magnetization augmentation part 6.1567053 magnetization Broyden mixing: rms(total) = 0.66580E-01 rms(broyden)= 0.66510E-01 rms(prec ) = 0.81075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1080 2.2673 1.3088 0.9825 0.9825 0.8874 0.6638 0.6638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20072.23485003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35331250 PAW double counting = 18987.30040085 -18842.94509223 entropy T*S EENTRO = 0.04463500 eigenvalues EBANDS = -2203.01352701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48222932 eV energy without entropy = -383.52686432 energy(sigma->0) = -383.49710765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5368394E-02 (-0.7495371E-02) number of electron 184.0000028 magnetization augmentation part 6.1548715 magnetization Broyden mixing: rms(total) = 0.55008E-01 rms(broyden)= 0.54821E-01 rms(prec ) = 0.68092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 2.2261 2.2261 1.0849 1.0849 0.7807 0.7807 0.7360 0.4201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20076.28112181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41912204 PAW double counting = 18984.78522639 -18840.41994647 entropy T*S EENTRO = 0.04468537 eigenvalues EBANDS = -2199.03771803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47686092 eV energy without entropy = -383.52154629 energy(sigma->0) = -383.49175605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1613167E-01 (-0.1590066E-02) number of electron 184.0000028 magnetization augmentation part 6.1535174 magnetization Broyden mixing: rms(total) = 0.36706E-01 rms(broyden)= 0.36659E-01 rms(prec ) = 0.47212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2269 2.5918 2.5918 1.1108 1.1108 1.0464 0.7441 0.7441 0.5510 0.5510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20095.26826949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71361349 PAW double counting = 18954.14709885 -18809.72542345 entropy T*S EENTRO = 0.04756104 eigenvalues EBANDS = -2180.38820128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46072925 eV energy without entropy = -383.50829029 energy(sigma->0) = -383.47658293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1820363E-02 (-0.2623097E-02) number of electron 184.0000028 magnetization augmentation part 6.1515485 magnetization Broyden mixing: rms(total) = 0.43059E-01 rms(broyden)= 0.42941E-01 rms(prec ) = 0.50746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1703 2.6793 2.6793 1.1033 1.1033 0.9955 0.7825 0.7825 0.6126 0.6126 0.3522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20110.66406072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95764856 PAW double counting = 18946.48582272 -18802.04150523 entropy T*S EENTRO = 0.05111885 eigenvalues EBANDS = -2165.26082467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45890889 eV energy without entropy = -383.51002774 energy(sigma->0) = -383.47594851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3605722E-03 (-0.8506392E-03) number of electron 184.0000028 magnetization augmentation part 6.1501822 magnetization Broyden mixing: rms(total) = 0.19002E-01 rms(broyden)= 0.18809E-01 rms(prec ) = 0.25592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1763 3.0473 2.5554 1.1958 1.1958 0.9876 0.9876 0.7833 0.7833 0.5307 0.5307 0.3423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20114.94392056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00267436 PAW double counting = 18937.31088699 -18792.86188836 entropy T*S EENTRO = 0.05049637 eigenvalues EBANDS = -2161.03040985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45926946 eV energy without entropy = -383.50976583 energy(sigma->0) = -383.47610158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7549956E-02 (-0.5354885E-03) number of electron 184.0000028 magnetization augmentation part 6.1493808 magnetization Broyden mixing: rms(total) = 0.21155E-01 rms(broyden)= 0.21116E-01 rms(prec ) = 0.25391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1463 3.1601 2.5453 1.0867 1.0867 0.9454 0.9689 0.9689 0.8013 0.8013 0.5177 0.5177 0.3553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20122.13515522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06604961 PAW double counting = 18925.04945414 -18780.59302062 entropy T*S EENTRO = 0.04909952 eigenvalues EBANDS = -2153.91613844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46681942 eV energy without entropy = -383.51591894 energy(sigma->0) = -383.48318592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1816265E-02 (-0.3349114E-03) number of electron 184.0000028 magnetization augmentation part 6.1498299 magnetization Broyden mixing: rms(total) = 0.11383E-01 rms(broyden)= 0.11351E-01 rms(prec ) = 0.16325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2258 3.7870 2.5212 1.4888 1.4888 1.0594 1.0594 0.7930 0.7930 0.7947 0.7947 0.4956 0.4956 0.3648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20123.88400569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07709577 PAW double counting = 18921.64067789 -18777.18091368 entropy T*S EENTRO = 0.05007128 eigenvalues EBANDS = -2152.18445285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46863568 eV energy without entropy = -383.51870696 energy(sigma->0) = -383.48532611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1361011E-01 (-0.4296043E-03) number of electron 184.0000028 magnetization augmentation part 6.1492191 magnetization Broyden mixing: rms(total) = 0.92591E-02 rms(broyden)= 0.92478E-02 rms(prec ) = 0.11534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2534 4.3867 2.5059 2.0980 1.1117 1.0296 1.0296 0.7853 0.7853 0.8940 0.8940 0.6629 0.4991 0.4991 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20133.39647052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14082552 PAW double counting = 18910.31565188 -18765.85083102 entropy T*S EENTRO = 0.04921547 eigenvalues EBANDS = -2142.75352870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48224579 eV energy without entropy = -383.53146126 energy(sigma->0) = -383.49865095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5449342E-02 (-0.1206649E-03) number of electron 184.0000028 magnetization augmentation part 6.1492854 magnetization Broyden mixing: rms(total) = 0.10508E-01 rms(broyden)= 0.10499E-01 rms(prec ) = 0.12316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2474 4.4910 2.4977 1.5638 1.5638 1.1738 1.1738 0.8810 0.8810 0.7573 0.7573 0.8178 0.8178 0.4849 0.4849 0.3645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20136.38651040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15585537 PAW double counting = 18908.06271928 -18763.59746406 entropy T*S EENTRO = 0.04897765 eigenvalues EBANDS = -2139.78416456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48769514 eV energy without entropy = -383.53667278 energy(sigma->0) = -383.50402102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6317135E-02 (-0.1273134E-03) number of electron 184.0000028 magnetization augmentation part 6.1491127 magnetization Broyden mixing: rms(total) = 0.61009E-02 rms(broyden)= 0.60619E-02 rms(prec ) = 0.73229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 5.6944 2.6806 2.5208 1.4871 1.4871 1.0939 1.0090 1.0090 0.8049 0.8049 0.7511 0.7511 0.7404 0.4813 0.4813 0.3645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20137.72610092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15316533 PAW double counting = 18911.65959013 -18767.19378871 entropy T*S EENTRO = 0.04988431 eigenvalues EBANDS = -2138.44965400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49401227 eV energy without entropy = -383.54389658 energy(sigma->0) = -383.51064037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6911994E-02 (-0.5248695E-04) number of electron 184.0000028 magnetization augmentation part 6.1488711 magnetization Broyden mixing: rms(total) = 0.53478E-02 rms(broyden)= 0.53242E-02 rms(prec ) = 0.62148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 6.3631 2.8436 2.3721 1.8209 1.2055 1.2055 0.9945 0.9945 0.7910 0.7910 0.8975 0.8975 0.7316 0.7316 0.4835 0.4835 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20140.28296155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15757211 PAW double counting = 18914.02040700 -18769.55484339 entropy T*S EENTRO = 0.04979787 eigenvalues EBANDS = -2135.90378789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50092426 eV energy without entropy = -383.55072213 energy(sigma->0) = -383.51752355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2930332E-02 (-0.1919185E-04) number of electron 184.0000028 magnetization augmentation part 6.1489990 magnetization Broyden mixing: rms(total) = 0.31413E-02 rms(broyden)= 0.31365E-02 rms(prec ) = 0.36313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4278 6.7011 3.0754 2.3761 1.9975 1.2065 1.2065 1.1226 1.1226 1.0074 0.8057 0.8057 0.7585 0.7585 0.7135 0.7135 0.4828 0.4828 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20140.95261795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15353548 PAW double counting = 18913.48632275 -18769.01968212 entropy T*S EENTRO = 0.04971082 eigenvalues EBANDS = -2135.23401517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50385460 eV energy without entropy = -383.55356542 energy(sigma->0) = -383.52042487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2214262E-02 (-0.8071507E-05) number of electron 184.0000028 magnetization augmentation part 6.1489533 magnetization Broyden mixing: rms(total) = 0.24702E-02 rms(broyden)= 0.24669E-02 rms(prec ) = 0.28012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 7.3193 3.2857 2.1123 2.0110 2.0110 1.3128 1.1911 1.1911 0.9767 0.9767 0.7984 0.7984 0.7830 0.7830 0.7216 0.7216 0.4829 0.4829 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20141.26306121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15078122 PAW double counting = 18914.36963836 -18769.90331894 entropy T*S EENTRO = 0.04974670 eigenvalues EBANDS = -2134.92274658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50606886 eV energy without entropy = -383.55581556 energy(sigma->0) = -383.52265109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2351614E-02 (-0.2086891E-04) number of electron 184.0000028 magnetization augmentation part 6.1489442 magnetization Broyden mixing: rms(total) = 0.21999E-02 rms(broyden)= 0.21892E-02 rms(prec ) = 0.25281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5440 7.7365 4.1443 2.4038 2.4038 1.4069 1.4069 1.2195 1.2195 1.0370 1.0370 0.8043 0.8043 0.8995 0.7397 0.7397 0.7732 0.7732 0.4829 0.4829 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20141.55676281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14657441 PAW double counting = 18914.06132359 -18769.59473081 entropy T*S EENTRO = 0.04952089 eigenvalues EBANDS = -2134.62723734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50842047 eV energy without entropy = -383.55794137 energy(sigma->0) = -383.52492744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8935579E-03 (-0.5223602E-05) number of electron 184.0000028 magnetization augmentation part 6.1489376 magnetization Broyden mixing: rms(total) = 0.87266E-03 rms(broyden)= 0.86913E-03 rms(prec ) = 0.97341E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 7.7582 4.0087 2.3012 2.3012 1.7243 1.2275 1.2275 1.2862 1.0698 1.0698 0.7983 0.7983 0.8757 0.8020 0.8020 0.7212 0.7212 0.4829 0.4829 0.3646 0.6364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20141.65032018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14523635 PAW double counting = 18915.54782854 -18771.08137767 entropy T*S EENTRO = 0.04961883 eigenvalues EBANDS = -2134.53319149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50931403 eV energy without entropy = -383.55893286 energy(sigma->0) = -383.52585364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.1021193E-03 (-0.4488459E-06) number of electron 184.0000028 magnetization augmentation part 6.1489281 magnetization Broyden mixing: rms(total) = 0.79196E-03 rms(broyden)= 0.78960E-03 rms(prec ) = 0.89621E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5605 8.1059 4.4283 2.5624 2.5624 1.8845 1.3380 1.3380 1.1690 1.0347 1.0347 1.0100 1.0100 0.8003 0.8003 0.8884 0.7378 0.7378 0.7787 0.7787 0.4829 0.4829 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20141.66641005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14527665 PAW double counting = 18915.36264188 -18770.89611568 entropy T*S EENTRO = 0.04959668 eigenvalues EBANDS = -2134.51729722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50941615 eV energy without entropy = -383.55901283 energy(sigma->0) = -383.52594838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4455073E-03 (-0.1796060E-05) number of electron 184.0000028 magnetization augmentation part 6.1488803 magnetization Broyden mixing: rms(total) = 0.86018E-03 rms(broyden)= 0.85843E-03 rms(prec ) = 0.98110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5741 8.2508 4.7719 2.5030 2.5030 1.6738 1.6738 1.5096 1.5096 1.0981 1.0981 0.8030 0.8030 1.0075 1.0075 0.7415 0.7415 0.8241 0.8241 0.7654 0.7654 0.4829 0.4829 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20141.68203625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14425429 PAW double counting = 18915.46327616 -18770.99660947 entropy T*S EENTRO = 0.04957031 eigenvalues EBANDS = -2134.50120829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50986166 eV energy without entropy = -383.55943197 energy(sigma->0) = -383.52638510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1632711E-03 (-0.6223178E-06) number of electron 184.0000028 magnetization augmentation part 6.1488553 magnetization Broyden mixing: rms(total) = 0.61455E-03 rms(broyden)= 0.61370E-03 rms(prec ) = 0.68669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6168 8.4384 5.3722 2.7538 2.7538 2.1892 1.5609 1.5609 1.0618 1.0618 1.1493 1.1493 0.9884 0.9884 0.7982 0.7982 0.9165 0.9165 0.7322 0.7322 0.7755 0.7755 0.4829 0.4829 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20141.69379904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14416867 PAW double counting = 18915.69411024 -18771.22750355 entropy T*S EENTRO = 0.04961667 eigenvalues EBANDS = -2134.48950950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51002493 eV energy without entropy = -383.55964160 energy(sigma->0) = -383.52656382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1197107E-03 (-0.5246698E-06) number of electron 184.0000028 magnetization augmentation part 6.1488588 magnetization Broyden mixing: rms(total) = 0.29388E-03 rms(broyden)= 0.28993E-03 rms(prec ) = 0.32757E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6174 8.4800 5.6337 2.7447 2.7447 1.7454 1.7454 1.7843 1.4545 1.4545 1.1132 1.1132 1.0163 1.0163 0.8011 0.8011 0.8290 0.8290 0.7385 0.7385 0.7836 0.7683 0.7683 0.4829 0.4829 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20141.70111762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14390465 PAW double counting = 18915.54116889 -18771.07460870 entropy T*S EENTRO = 0.04961593 eigenvalues EBANDS = -2134.48199937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51014464 eV energy without entropy = -383.55976057 energy(sigma->0) = -383.52668328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3772050E-04 (-0.1901443E-06) number of electron 184.0000028 magnetization augmentation part 6.1488702 magnetization Broyden mixing: rms(total) = 0.48694E-03 rms(broyden)= 0.48627E-03 rms(prec ) = 0.54030E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6398 8.5753 5.7575 2.9953 2.6469 2.3077 2.3077 1.4862 1.4862 1.3972 1.0298 1.0298 1.0965 1.0965 0.7993 0.7993 0.8632 0.8632 0.7325 0.7325 0.8652 0.8652 0.7856 0.7856 0.4829 0.4829 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20141.71332810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14396975 PAW double counting = 18915.44373655 -18770.97718723 entropy T*S EENTRO = 0.04961391 eigenvalues EBANDS = -2134.46987882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51018236 eV energy without entropy = -383.55979627 energy(sigma->0) = -383.52672033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.4299220E-04 (-0.1464841E-06) number of electron 184.0000028 magnetization augmentation part 6.1488759 magnetization Broyden mixing: rms(total) = 0.20845E-03 rms(broyden)= 0.20798E-03 rms(prec ) = 0.23057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6534 8.7371 6.1442 3.6292 2.3649 2.3649 2.1785 1.5120 1.5120 1.2781 1.2781 1.0828 1.0828 1.0651 1.0651 0.8003 0.8003 0.8490 0.8490 0.7359 0.7359 0.8336 0.8336 0.7901 0.7901 0.4829 0.4829 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20141.72242093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14397532 PAW double counting = 18915.27147775 -18770.80495364 entropy T*S EENTRO = 0.04960993 eigenvalues EBANDS = -2134.46080537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51022535 eV energy without entropy = -383.55983528 energy(sigma->0) = -383.52676199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1168447E-04 (-0.7144431E-07) number of electron 184.0000028 magnetization augmentation part 6.1488775 magnetization Broyden mixing: rms(total) = 0.13817E-03 rms(broyden)= 0.13790E-03 rms(prec ) = 0.15543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6302 8.7428 6.1836 3.7613 2.5190 2.2248 2.2248 1.5401 1.5401 1.0978 1.0978 1.1823 1.1823 1.0952 1.0952 0.8008 0.8008 0.3646 0.4829 0.4829 0.7353 0.7353 0.8674 0.8674 0.8629 0.7987 0.7987 0.7804 0.7804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20141.72413597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14397927 PAW double counting = 18915.27207199 -18770.80554378 entropy T*S EENTRO = 0.04961456 eigenvalues EBANDS = -2134.45911471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51023704 eV energy without entropy = -383.55985160 energy(sigma->0) = -383.52677522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6192393E-05 (-0.3437987E-07) number of electron 184.0000028 magnetization augmentation part 6.1488775 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13785.77118600 -Hartree energ DENC = -20141.72712266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14403732 PAW double counting = 18915.24951785 -18770.78298172 entropy T*S EENTRO = 0.04961143 eigenvalues EBANDS = -2134.45619704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51024323 eV energy without entropy = -383.55985466 energy(sigma->0) = -383.52678037 -------------------------------------------------------------------------------------------------------- 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 -57.5863 2 -57.4220 3 -57.9715 4 -57.6569 5 -57.5863 6 -58.0317 7 -93.0772 8 -93.5224 9 -93.0637 10 -92.7967 11 -92.7915 12 -93.1967 13 -93.5767 14 -93.1421 15 -92.8374 16 -92.8108 17 -79.3830 18 -79.7422 19 -80.4325 20 -80.2412 21 -79.5156 22 -79.8137 23 -80.4988 24 -80.2748 25 -72.0013 26 -72.2370 27 -72.2737 28 -71.9450 29 -72.1680 30 -72.3618 31 -41.7030 32 -41.6125 33 -43.4437 34 -41.2143 35 -41.1732 36 -41.2712 37 -41.7819 38 -41.8134 39 -41.7456 40 -44.7704 41 -44.7277 42 -39.7635 43 -39.7373 44 -39.7095 45 -39.7736 46 -39.7187 47 -39.7885 48 -42.9048 49 -42.9550 50 -42.9965 51 -42.9512 52 -41.7690 53 -41.6811 54 -43.5505 55 -41.3770 56 -41.3146 57 -41.4523 58 -41.8239 59 -41.8658 60 -41.8059 61 -44.8117 62 -44.6931 63 -39.9111 64 -39.8349 65 -39.8388 66 -39.8587 67 -39.7588 68 -39.8296 69 -42.9337 70 -42.9094 71 -43.0489 72 -43.1161 E-fermi : -5.2058 XC(G=0): -1.0400 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0529 2.00000 2 -25.0088 2.00000 3 -24.4812 2.00000 4 -24.4676 2.00000 5 -24.1619 2.00000 6 -24.0852 2.00000 7 -23.6491 2.00000 8 -23.5578 2.00000 9 -20.5401 2.00000 10 -20.5305 2.00000 11 -20.3489 2.00000 12 -20.3346 2.00000 13 -19.5736 2.00000 14 -19.5509 2.00000 15 -17.2988 2.00000 16 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0.8270 0.00000 120 0.8389 0.00000 121 0.9014 0.00000 122 0.9146 0.00000 123 0.9230 0.00000 124 1.0299 0.00000 125 1.0449 0.00000 126 1.0792 0.00000 127 1.0935 0.00000 128 1.1130 0.00000 129 1.1399 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 18.000 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.253 -3.073 0.105 0.202 -0.043 0.016 0.031 -0.007 -3.073 1.330 -0.079 -0.160 0.039 -0.009 -0.018 0.004 0.105 -0.079 1.590 0.000 -0.005 0.137 -0.003 0.005 0.202 -0.160 0.000 1.587 0.002 -0.003 0.131 -0.002 -0.043 0.039 -0.005 0.002 1.600 0.005 -0.002 0.124 0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5052.59781 3574.26587 5158.89477 601.32787 -446.89674 1355.56240 Hartree 7054.64328 5698.89448 7388.19824 501.40354 -374.77632 1315.44843 E(xc) -723.82907 -724.01873 -723.84676 0.28042 -0.29623 -0.12381 Local -14100.13462-11260.84405-14514.12260 -1095.15508 799.64742 -2673.48684 n-local -65.54828 -63.02630 -64.76616 0.05503 -0.27884 -1.33790 augment 11.03426 10.17620 10.08355 -0.31364 1.47728 -0.02350 Kinetic 2747.07744 2740.66815 2721.63443 -7.55775 20.71041 4.03640 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3964491 -11.1216301 -11.1617735 0.0403963 -0.4130261 0.0751818 in kB -2.0287925 -1.9798693 -1.9870156 0.0071913 -0.0735268 0.0133838 external PRESSURE = -1.9985591 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 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-.121E-12 -.398E-12 -.284E-13 -.419E+02 0.607E+02 0.325E+02 0.891E-03 -.144E-02 -.128E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08329 10.58406 4.57316 0.058433 -0.010408 0.033120 7.62644 7.96672 3.85645 -0.000225 -0.017767 -0.006502 3.72232 9.16230 3.10584 -0.004783 -0.001345 -0.005307 19.73264 12.75087 7.60747 -0.008812 -0.007742 -0.006955 16.83046 11.57511 7.63501 -0.009614 0.007652 0.007103 18.22816 15.48522 7.59068 0.000641 0.015166 0.003469 7.69677 9.83065 3.94849 -0.067459 -0.045769 -0.028211 4.67753 10.74937 3.36720 0.010491 0.053954 -0.004579 10.44346 10.82368 5.09753 -0.000325 0.099260 -0.050085 13.12083 9.53493 5.11696 0.008871 -0.028332 -0.020641 10.87367 8.48729 6.96089 0.007631 -0.094722 0.081886 18.54957 11.46199 6.90171 0.002893 0.012729 0.034998 19.66152 14.48013 6.92499 0.060182 0.034854 0.003521 19.46119 8.41323 6.84727 0.023226 -0.007916 0.013820 17.50574 6.39071 5.77516 -0.083320 0.026466 0.112661 17.35260 7.27913 8.70271 0.089119 0.030094 0.025157 8.06215 10.46797 2.46768 0.052483 -0.000910 0.018462 8.90675 10.23440 4.99850 -0.025094 -0.000808 0.035557 5.40067 11.26341 1.94455 0.012492 -0.016444 0.077355 3.62359 11.96910 3.80089 0.166889 0.024215 -0.100824 18.47879 11.61779 5.25702 -0.002780 0.054090 -0.044849 19.15851 9.97410 7.27023 -0.016922 -0.034782 0.006264 19.57810 14.24484 5.26907 -0.059207 0.021483 -0.028457 21.07900 15.33142 7.15978 -0.039014 0.027532 0.083832 11.48991 9.57922 5.73090 0.009844 -0.054085 0.024414 9.98722 9.22950 8.24451 -0.096722 -0.005057 -0.094232 13.79580 11.11948 5.20929 -0.078377 0.070728 0.313617 18.09694 7.37076 7.10717 -0.028496 -0.011084 0.004967 18.40102 7.66892 10.01385 -0.021053 -0.119608 -0.061497 18.54278 5.13182 5.21361 0.076501 0.066193 -0.169655 5.73053 10.02317 5.45616 0.013809 -0.007851 -0.003277 6.32087 11.60285 4.92867 0.000270 0.003318 -0.013137 7.30691 10.90263 2.02112 -0.037886 -0.006022 -0.021156 7.46803 7.50534 4.84316 0.000411 0.018319 -0.008031 8.57673 7.58147 3.45573 -0.006900 -0.008777 0.000910 6.82236 7.62970 3.18366 0.010534 0.001864 0.011002 2.93058 9.29600 2.35398 -0.030735 -0.001746 -0.019451 3.25003 8.81601 4.03788 -0.009365 -0.007608 0.017603 4.38293 8.35715 2.75238 0.017149 -0.008885 -0.001151 4.84476 11.73896 1.30894 -0.035042 0.028043 -0.041218 2.77031 11.71001 4.17147 -0.164979 -0.035125 0.064993 10.94302 11.23657 3.75624 0.012513 -0.008108 -0.003010 10.39289 12.00021 6.01320 -0.010711 -0.000298 0.012022 13.83058 8.47194 5.89368 0.004416 0.005081 0.021179 13.17477 9.19304 3.66657 0.003327 -0.009362 -0.049356 9.93331 7.50201 6.34815 0.023313 0.032183 0.011402 12.05897 7.79592 7.55041 -0.052215 0.039904 -0.022482 9.03606 9.55157 8.06648 0.072193 -0.032773 0.019507 10.45394 9.85359 8.89746 0.032221 0.027889 0.032947 14.46954 11.42510 4.51853 0.151496 0.044454 -0.178326 13.97076 11.57402 6.10649 -0.039672 -0.084730 -0.115088 19.61973 12.78171 8.70454 0.007268 0.009575 0.006846 20.75503 12.38214 7.40827 -0.004672 -0.021729 0.015502 18.85063 12.46057 4.91953 -0.004669 -0.037365 0.021217 16.82044 11.38860 8.71982 0.036685 0.000711 -0.009476 16.17159 10.82909 7.16332 0.029802 -0.000736 -0.009569 16.38885 12.56911 7.46011 0.015839 -0.003207 -0.006297 18.20175 16.49691 7.15861 0.000542 0.006792 -0.025266 18.30281 15.59306 8.68430 0.004228 0.000574 0.017394 17.26163 15.00527 7.37899 -0.006432 -0.017173 -0.025786 19.79489 14.99974 4.69831 0.001203 -0.023227 0.015504 21.08928 16.01232 7.85211 -0.006647 -0.071123 -0.059993 19.80720 8.31098 5.39604 0.006095 0.015299 0.002301 20.63552 7.99347 7.66972 -0.036070 0.018757 -0.014133 16.24681 5.75941 6.27329 0.033570 0.021116 -0.015419 17.26130 7.24629 4.58385 0.003025 0.036157 -0.031846 16.22088 8.24654 8.80203 -0.021982 0.005220 -0.008133 16.86059 5.88185 8.87096 0.005169 -0.015314 0.008843 18.59579 8.64442 10.21792 0.019169 0.065136 0.026256 19.21878 7.09426 10.21042 -0.042775 0.039809 -0.009628 19.27243 5.34506 4.53526 -0.050671 -0.020067 0.043085 18.81911 4.35987 5.81078 0.019682 -0.086613 0.084305 ----------------------------------------------------------------------------------- total drift: 0.020289 -0.035407 -0.019172 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5102432287 eV energy without entropy= -383.5598546555 energy(sigma->0) = -383.52678037 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.504 0.017 2.193 3 0.672 1.506 0.017 2.195 4 0.671 1.492 0.013 2.177 5 0.672 1.503 0.017 2.192 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.673 0.958 0.317 1.948 9 0.677 0.963 0.268 1.909 10 0.679 0.985 0.240 1.904 11 0.679 0.979 0.234 1.892 12 0.665 0.958 0.334 1.957 13 0.672 0.958 0.317 1.947 14 0.673 0.964 0.274 1.911 15 0.678 0.982 0.237 1.897 16 0.680 0.978 0.235 1.893 17 1.243 2.951 0.010 4.204 18 1.235 2.973 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.011 4.201 21 1.244 2.949 0.010 4.203 22 1.235 2.976 0.005 4.215 23 1.242 2.952 0.010 4.204 24 1.245 2.941 0.010 4.197 25 0.974 2.196 0.006 3.176 26 0.964 2.231 0.014 3.210 27 0.963 2.238 0.014 3.215 28 0.975 2.193 0.006 3.174 29 0.962 2.238 0.014 3.214 30 0.964 2.236 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 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 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.166 50 0.162 0.004 0.000 0.166 51 0.160 0.004 0.000 0.164 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 0.164 61 0.154 0.006 0.000 0.160 62 0.154 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.152 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 0.166 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 706.296 User time (sec): 634.634 System time (sec): 71.662 Elapsed time (sec): 708.620 Maximum memory used (kb): 1306568. Average memory used (kb): N/A Minor page faults: 441012 Major page faults: 0 Voluntary context switches: 12811