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 2024.09.28 22:53:40 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 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.455- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.713 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.425 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.478- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202506470 0.529179270 0.305678180 0.254477390 0.399017940 0.256811840 0.124278500 0.457973680 0.206922490 0.657682830 0.636629290 0.507020340 0.561085990 0.578934710 0.508150330 0.607743010 0.773738450 0.506883430 0.256439380 0.492198010 0.263827090 0.155809780 0.537685820 0.224680510 0.347901010 0.541404260 0.339875500 0.437096350 0.476940240 0.340694850 0.362265810 0.424279320 0.464317660 0.618187080 0.572811770 0.459098470 0.655329240 0.723278870 0.462161760 0.648505300 0.420185990 0.455487170 0.583600840 0.318782430 0.385099850 0.578514090 0.364686660 0.580085860 0.269068790 0.525407460 0.166071750 0.296414510 0.512460560 0.334832120 0.180312500 0.563481420 0.130389570 0.120462070 0.598851400 0.251554890 0.615928500 0.581063820 0.349455410 0.637888780 0.498029030 0.483382990 0.651014330 0.712531300 0.351703970 0.702938450 0.764635000 0.477837900 0.382653050 0.478482780 0.381521290 0.333146760 0.462117700 0.549734100 0.459070210 0.556670400 0.346855850 0.603162350 0.367983900 0.473612620 0.613703240 0.383444700 0.667060100 0.618658470 0.256082180 0.347833400 0.190897700 0.500576800 0.364161650 0.210333750 0.580008330 0.329862400 0.243501580 0.545406340 0.135333190 0.249324780 0.376064030 0.322685590 0.286205080 0.380020390 0.230023710 0.227706130 0.381912750 0.212112610 0.097758090 0.464134650 0.156871620 0.108745830 0.440204300 0.269098750 0.146689170 0.418165010 0.183296440 0.161834470 0.586596080 0.087171510 0.092090290 0.586482050 0.277641610 0.364292880 0.561366640 0.249985700 0.346767980 0.600250310 0.400961930 0.461096760 0.424524970 0.393291520 0.439192250 0.459624220 0.243889010 0.330776930 0.375123300 0.424065350 0.401726720 0.390051190 0.503635070 0.301520620 0.478582860 0.538798860 0.349158090 0.492482940 0.593747830 0.481915670 0.571594940 0.300851790 0.464892430 0.578816710 0.406836300 0.653547190 0.638176370 0.580112410 0.691741680 0.617826920 0.494574700 0.628225060 0.623443690 0.327639290 0.561261530 0.568969610 0.580274600 0.539008240 0.541995060 0.476358330 0.546665190 0.628904560 0.497312320 0.606992610 0.824159520 0.477506130 0.609803440 0.779249390 0.579820230 0.575675630 0.749558020 0.491682180 0.659050940 0.749919400 0.313751620 0.703290550 0.799678740 0.522453430 0.660048800 0.415111700 0.358744670 0.687685410 0.399788910 0.510275030 0.541844000 0.286760570 0.417969110 0.575452890 0.361636410 0.305505380 0.541316290 0.414077000 0.586283890 0.561292150 0.295272180 0.591805080 0.620290740 0.432030210 0.682005120 0.640725430 0.354329910 0.680146650 0.643278730 0.267142830 0.303562540 0.628209080 0.218314790 0.389061750 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) 0.20250647 0.52917927 0.30567818 0.25447739 0.39901794 0.25681184 0.12427850 0.45797368 0.20692249 0.65768283 0.63662929 0.50702034 0.56108599 0.57893471 0.50815033 0.60774301 0.77373845 0.50688343 0.25643938 0.49219801 0.26382709 0.15580978 0.53768582 0.22468051 0.34790101 0.54140426 0.33987550 0.43709635 0.47694024 0.34069485 0.36226581 0.42427932 0.46431766 0.61818708 0.57281177 0.45909847 0.65532924 0.72327887 0.46216176 0.64850530 0.42018599 0.45548717 0.58360084 0.31878243 0.38509985 0.57851409 0.36468666 0.58008586 0.26906879 0.52540746 0.16607175 0.29641451 0.51246056 0.33483212 0.18031250 0.56348142 0.13038957 0.12046207 0.59885140 0.25155489 0.61592850 0.58106382 0.34945541 0.63788878 0.49802903 0.48338299 0.65101433 0.71253130 0.35170397 0.70293845 0.76463500 0.47783790 0.38265305 0.47848278 0.38152129 0.33314676 0.46211770 0.54973410 0.45907021 0.55667040 0.34685585 0.60316235 0.36798390 0.47361262 0.61370324 0.38344470 0.66706010 0.61865847 0.25608218 0.34783340 0.19089770 0.50057680 0.36416165 0.21033375 0.58000833 0.32986240 0.24350158 0.54540634 0.13533319 0.24932478 0.37606403 0.32268559 0.28620508 0.38002039 0.23002371 0.22770613 0.38191275 0.21211261 0.09775809 0.46413465 0.15687162 0.10874583 0.44020430 0.26909875 0.14668917 0.41816501 0.18329644 0.16183447 0.58659608 0.08717151 0.09209029 0.58648205 0.27764161 0.36429288 0.56136664 0.24998570 0.34676798 0.60025031 0.40096193 0.46109676 0.42452497 0.39329152 0.43919225 0.45962422 0.24388901 0.33077693 0.37512330 0.42406535 0.40172672 0.39005119 0.50363507 0.30152062 0.47858286 0.53879886 0.34915809 0.49248294 0.59374783 0.48191567 0.57159494 0.30085179 0.46489243 0.57881671 0.40683630 0.65354719 0.63817637 0.58011241 0.69174168 0.61782692 0.49457470 0.62822506 0.62344369 0.32763929 0.56126153 0.56896961 0.58027460 0.53900824 0.54199506 0.47635833 0.54666519 0.62890456 0.49731232 0.60699261 0.82415952 0.47750613 0.60980344 0.77924939 0.57982023 0.57567563 0.74955802 0.49168218 0.65905094 0.74991940 0.31375162 0.70329055 0.79967874 0.52245343 0.66004880 0.41511170 0.35874467 0.68768541 0.39978891 0.51027503 0.54184400 0.28676057 0.41796911 0.57545289 0.36163641 0.30550538 0.54131629 0.41407700 0.58628389 0.56129215 0.29527218 0.59180508 0.62029074 0.43203021 0.68200512 0.64072543 0.35432991 0.68014665 0.64327873 0.26714283 0.30356254 0.62820908 0.21831479 0.38906175 position of ions in cartesian coordinates (Angst): 6.07519410 10.58358540 4.58517270 7.63432170 7.98035880 3.85217760 3.72835500 9.15947360 3.10383735 19.73048490 12.73258580 7.60530510 16.83257970 11.57869420 7.62225495 18.23229030 15.47476900 7.60325145 7.69318140 9.84396020 3.95740635 4.67429340 10.75371640 3.37020765 10.43703030 10.82808520 5.09813250 13.11289050 9.53880480 5.11042275 10.86797430 8.48558640 6.96476490 18.54561240 11.45623540 6.88647705 19.65987720 14.46557740 6.93242640 19.45515900 8.40371980 6.83230755 17.50802520 6.37564860 5.77649775 17.35542270 7.29373320 8.70128790 8.07206370 10.50814920 2.49107625 8.89243530 10.24921120 5.02248180 5.40937500 11.26962840 1.95584355 3.61386210 11.97702800 3.77332335 18.47785500 11.62127640 5.24183115 19.13666340 9.96058060 7.25074485 19.53042990 14.25062600 5.27555955 21.08815350 15.29270000 7.16756850 11.47959150 9.56965560 5.72281935 9.99440280 9.24235400 8.24601150 13.77210630 11.13340800 5.20283775 18.09487050 7.35967800 7.10418930 18.41109720 7.66889400 10.00590150 18.55975410 5.12164360 5.21750100 5.72693100 10.01153600 5.46242475 6.31001250 11.60016660 4.94793600 7.30504740 10.90812680 2.02999785 7.47974340 7.52128060 4.84028385 8.58615240 7.60040780 3.45035565 6.83118390 7.63825500 3.18168915 2.93274270 9.28269300 2.35307430 3.26237490 8.80408600 4.03648125 4.40067510 8.36330020 2.74944660 4.85503410 11.73192160 1.30757265 2.76270870 11.72964100 4.16462415 10.92878640 11.22733280 3.74978550 10.40303940 12.00500620 6.01442895 13.83290280 8.49049940 5.89937280 13.17576750 9.19248440 3.65833515 9.92330790 7.50246600 6.36098025 12.05180160 7.80102380 7.55452605 9.04561860 9.57165720 8.08198290 10.47474270 9.84965880 8.90621745 14.45747010 11.43189880 4.51277685 13.94677290 11.57633420 6.10254450 19.60641570 12.76352740 8.70168615 20.75225040 12.35653840 7.41862050 18.84675180 12.46887380 4.91458935 16.83784590 11.37939220 8.70411900 16.17024720 10.83990120 7.14537495 16.39995570 12.57809120 7.45968480 18.20977830 16.48319040 7.16259195 18.29410320 15.58498780 8.69730345 17.27026890 14.99116040 7.37523270 19.77152820 14.99838800 4.70627430 21.09871650 15.99357480 7.83680145 19.80146400 8.30223400 5.38117005 20.63056230 7.99577820 7.65412545 16.25532000 5.73521140 6.26953665 17.26358670 7.23272820 4.58258070 16.23948870 8.28154000 8.79425835 16.83876450 5.90544360 8.87707620 18.60872220 8.64060420 10.23007680 19.22176290 7.08659820 10.20219975 19.29836190 5.34285660 4.55343810 18.84627240 4.36629580 5.83592625 -------------------------------------------------------------------------------------------------------- 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 562998. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7966. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2376 Maximum index for augmentation-charges 1421 (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) : 0.1447230E+04 (-0.4419378E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -19320.09294002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72441595 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02425123 eigenvalues EBANDS = -1103.71011353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.22961878 eV energy without entropy = 1447.20536755 energy(sigma->0) = 1447.22153503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223074E+04 (-0.1145914E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -19320.09294002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72441595 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03568235 eigenvalues EBANDS = -2326.79507278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.15609065 eV energy without entropy = 224.12040830 energy(sigma->0) = 224.14419653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872434E+03 (-0.5838086E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -19320.09294002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72441595 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03450297 eigenvalues EBANDS = -2914.03731770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08733366 eV energy without entropy = -363.12183662 energy(sigma->0) = -363.09883464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042940E+02 (-0.7015382E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -19320.09294002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72441595 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03923458 eigenvalues EBANDS = -2984.47144624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51673058 eV energy without entropy = -433.55596516 energy(sigma->0) = -433.52980877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572035E+01 (-0.1569538E+01) number of electron 184.0000066 magnetization augmentation part 8.2863820 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44211E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -19320.09294002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72441595 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03943684 eigenvalues EBANDS = -2986.04368362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08876570 eV energy without entropy = -435.12820254 energy(sigma->0) = -435.10191132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598628E+02 (-0.1480667E+02) number of electron 184.0000050 magnetization augmentation part 6.3923850 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -19748.90054630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03938338 PAW double counting = 10121.31673206 -9975.82526026 entropy T*S EENTRO = 0.04850625 eigenvalues EBANDS = -2531.45706386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10249016 eV energy without entropy = -389.15099642 energy(sigma->0) = -389.11865892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3473015E+01 (-0.1355897E+01) number of electron 184.0000047 magnetization augmentation part 6.0997228 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 1.2880 1.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -19891.73944307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25934167 PAW double counting = 15013.99480949 -14869.22353424 entropy T*S EENTRO = 0.02791184 eigenvalues EBANDS = -2392.62431970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62947545 eV energy without entropy = -385.65738729 energy(sigma->0) = -385.63877939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478555E+01 (-0.2101064E+00) number of electron 184.0000048 magnetization augmentation part 6.1963726 magnetization Broyden mixing: rms(total) = 0.43286E+00 rms(broyden)= 0.43278E+00 rms(prec ) = 0.45247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 2.2739 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -19964.87494811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24878396 PAW double counting = 17229.31759915 -17084.75609561 entropy T*S EENTRO = 0.04075382 eigenvalues EBANDS = -2321.80277228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15092052 eV energy without entropy = -384.19167433 energy(sigma->0) = -384.16450512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5419529E+00 (-0.1735557E+00) number of electron 184.0000048 magnetization augmentation part 6.1676440 magnetization Broyden mixing: rms(total) = 0.13897E+00 rms(broyden)= 0.13880E+00 rms(prec ) = 0.15766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 2.2889 1.0826 0.9241 0.9241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20047.71667345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45808019 PAW double counting = 18915.44552444 -18771.19333131 entropy T*S EENTRO = 0.02487621 eigenvalues EBANDS = -2242.30320229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60896765 eV energy without entropy = -383.63384386 energy(sigma->0) = -383.61725972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6610251E-01 (-0.3407004E-01) number of electron 184.0000048 magnetization augmentation part 6.1600663 magnetization Broyden mixing: rms(total) = 0.10519E+00 rms(broyden)= 0.10500E+00 rms(prec ) = 0.12206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 2.3096 1.0873 1.0329 0.7553 0.7553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20063.73614344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87031382 PAW double counting = 18973.44996318 -18829.16684461 entropy T*S EENTRO = 0.03251666 eigenvalues EBANDS = -2226.66842931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54286514 eV energy without entropy = -383.57538180 energy(sigma->0) = -383.55370403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2590751E-01 (-0.2406434E-01) number of electron 184.0000048 magnetization augmentation part 6.1553846 magnetization Broyden mixing: rms(total) = 0.98625E-01 rms(broyden)= 0.98429E-01 rms(prec ) = 0.11614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1745 2.2488 1.3247 1.0915 1.0915 0.9096 0.3808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20072.86036624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08296880 PAW double counting = 18999.05902508 -18854.75230680 entropy T*S EENTRO = 0.04034793 eigenvalues EBANDS = -2217.76238496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51695763 eV energy without entropy = -383.55730556 energy(sigma->0) = -383.53040694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2491452E-01 (-0.2391558E-01) number of electron 184.0000048 magnetization augmentation part 6.1588955 magnetization Broyden mixing: rms(total) = 0.86739E-01 rms(broyden)= 0.86473E-01 rms(prec ) = 0.10017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1291 2.0783 1.8662 1.0620 1.0620 0.7514 0.7514 0.3323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20087.46860498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30822484 PAW double counting = 18981.79410785 -18837.42954230 entropy T*S EENTRO = 0.04509749 eigenvalues EBANDS = -2203.41708456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49204310 eV energy without entropy = -383.53714059 energy(sigma->0) = -383.50707560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1452532E-01 (-0.1660689E-01) number of electron 184.0000048 magnetization augmentation part 6.1539506 magnetization Broyden mixing: rms(total) = 0.72408E-01 rms(broyden)= 0.72140E-01 rms(prec ) = 0.85354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1078 2.1318 2.1318 1.0976 1.0976 0.7638 0.7638 0.4381 0.4381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20097.64109608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49643611 PAW double counting = 18972.76354877 -18828.37510440 entropy T*S EENTRO = 0.04595040 eigenvalues EBANDS = -2193.44301115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47751778 eV energy without entropy = -383.52346818 energy(sigma->0) = -383.49283458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1313106E-01 (-0.3188638E-02) number of electron 184.0000048 magnetization augmentation part 6.1525375 magnetization Broyden mixing: rms(total) = 0.38720E-01 rms(broyden)= 0.38502E-01 rms(prec ) = 0.48954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2051 2.5852 2.5852 1.0979 1.0979 0.9260 0.9260 0.8500 0.3887 0.3887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20109.46182765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69354051 PAW double counting = 18966.96207153 -18822.54744363 entropy T*S EENTRO = 0.04386329 eigenvalues EBANDS = -2181.83034933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46438672 eV energy without entropy = -383.50825001 energy(sigma->0) = -383.47900782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2556439E-02 (-0.1403856E-02) number of electron 184.0000048 magnetization augmentation part 6.1501918 magnetization Broyden mixing: rms(total) = 0.25202E-01 rms(broyden)= 0.25099E-01 rms(prec ) = 0.32408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2230 3.0059 2.5784 1.1349 1.1349 1.1008 0.9324 0.9324 0.6008 0.4047 0.4047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20127.06169976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94886790 PAW double counting = 18944.17212441 -18799.72219448 entropy T*S EENTRO = 0.04493601 eigenvalues EBANDS = -2164.51962293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46183028 eV energy without entropy = -383.50676629 energy(sigma->0) = -383.47680895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5651769E-02 (-0.8110210E-03) number of electron 184.0000048 magnetization augmentation part 6.1489392 magnetization Broyden mixing: rms(total) = 0.20723E-01 rms(broyden)= 0.20682E-01 rms(prec ) = 0.25984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2384 3.4252 2.5260 1.1976 1.1976 0.9874 0.9874 0.8921 0.8921 0.7212 0.3980 0.3980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20136.09118148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05096484 PAW double counting = 18928.45038980 -18783.99208484 entropy T*S EENTRO = 0.04679052 eigenvalues EBANDS = -2155.60811945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46748205 eV energy without entropy = -383.51427257 energy(sigma->0) = -383.48307889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7473594E-02 (-0.2801379E-03) number of electron 184.0000048 magnetization augmentation part 6.1484210 magnetization Broyden mixing: rms(total) = 0.16484E-01 rms(broyden)= 0.16426E-01 rms(prec ) = 0.20345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 3.6860 2.5115 1.3079 1.3079 1.0177 1.0177 1.0986 0.8085 0.8085 0.5906 0.4027 0.4027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20142.63438220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09774339 PAW double counting = 18914.38897747 -18769.92431949 entropy T*S EENTRO = 0.04897028 eigenvalues EBANDS = -2149.12770366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47495564 eV energy without entropy = -383.52392593 energy(sigma->0) = -383.49127907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.8651876E-02 (-0.3104138E-03) number of electron 184.0000048 magnetization augmentation part 6.1475825 magnetization Broyden mixing: rms(total) = 0.14866E-01 rms(broyden)= 0.14832E-01 rms(prec ) = 0.17638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 3.8393 2.5395 1.5381 1.5381 1.0747 1.0747 0.9913 0.9913 0.8547 0.8547 0.6054 0.4013 0.4013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20148.08171782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13130952 PAW double counting = 18908.75091222 -18764.28612295 entropy T*S EENTRO = 0.05091330 eigenvalues EBANDS = -2143.72466035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48360752 eV energy without entropy = -383.53452082 energy(sigma->0) = -383.50057862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7999977E-02 (-0.5055919E-03) number of electron 184.0000048 magnetization augmentation part 6.1482035 magnetization Broyden mixing: rms(total) = 0.17289E-01 rms(broyden)= 0.17238E-01 rms(prec ) = 0.18876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 4.1344 2.5367 2.0084 1.3018 1.0273 1.0273 1.0136 1.0136 0.7744 0.7744 0.4018 0.4018 0.5582 0.5582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20151.12669575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13439632 PAW double counting = 18908.90326222 -18764.43743096 entropy T*S EENTRO = 0.04926991 eigenvalues EBANDS = -2140.69016781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49160750 eV energy without entropy = -383.54087741 energy(sigma->0) = -383.50803080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1947499E-02 (-0.1217888E-03) number of electron 184.0000048 magnetization augmentation part 6.1482318 magnetization Broyden mixing: rms(total) = 0.12401E-01 rms(broyden)= 0.12396E-01 rms(prec ) = 0.13591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2675 4.5335 2.5737 2.1848 1.0335 1.0335 1.1910 1.0915 1.0915 0.7938 0.7938 0.6908 0.6908 0.4016 0.4016 0.5075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20152.79291318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14556783 PAW double counting = 18908.33738185 -18763.87124642 entropy T*S EENTRO = 0.04976949 eigenvalues EBANDS = -2139.03787313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49355500 eV energy without entropy = -383.54332449 energy(sigma->0) = -383.51014483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2996270E-02 (-0.8240955E-04) number of electron 184.0000048 magnetization augmentation part 6.1480054 magnetization Broyden mixing: rms(total) = 0.12545E-01 rms(broyden)= 0.12532E-01 rms(prec ) = 0.14094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 5.2101 2.7195 2.4049 1.2673 1.2673 1.2620 1.0513 1.0513 0.8544 0.8544 0.7127 0.7127 0.6126 0.6126 0.4016 0.4016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20154.34233570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15372864 PAW double counting = 18908.67623596 -18764.20986298 entropy T*S EENTRO = 0.05027187 eigenvalues EBANDS = -2137.50034763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49655127 eV energy without entropy = -383.54682314 energy(sigma->0) = -383.51330856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5490962E-02 (-0.7570332E-04) number of electron 184.0000048 magnetization augmentation part 6.1478235 magnetization Broyden mixing: rms(total) = 0.60088E-02 rms(broyden)= 0.59827E-02 rms(prec ) = 0.67201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 5.8875 2.8164 2.3771 1.4478 1.3082 1.3082 1.0433 1.0433 0.9618 0.9618 0.7583 0.7583 0.4016 0.4016 0.5898 0.6263 0.6263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20156.02753664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15476977 PAW double counting = 18912.24228754 -18767.77542575 entropy T*S EENTRO = 0.04970000 eigenvalues EBANDS = -2135.82159572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50204223 eV energy without entropy = -383.55174223 energy(sigma->0) = -383.51860889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3451871E-02 (-0.2049786E-04) number of electron 184.0000048 magnetization augmentation part 6.1476918 magnetization Broyden mixing: rms(total) = 0.36197E-02 rms(broyden)= 0.36166E-02 rms(prec ) = 0.41623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 6.5646 3.0538 2.3890 1.3992 1.3992 1.5263 1.1533 1.1533 1.0279 1.0279 0.6904 0.6904 0.8322 0.6586 0.6586 0.6097 0.4016 0.4016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20156.92330360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15405113 PAW double counting = 18912.95566551 -18768.48799940 entropy T*S EENTRO = 0.04987979 eigenvalues EBANDS = -2134.92954609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50549410 eV energy without entropy = -383.55537389 energy(sigma->0) = -383.52212070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3354324E-02 (-0.1451782E-04) number of electron 184.0000048 magnetization augmentation part 6.1476562 magnetization Broyden mixing: rms(total) = 0.19913E-02 rms(broyden)= 0.19884E-02 rms(prec ) = 0.23613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 7.1650 3.3772 2.3481 2.3481 1.4612 1.4612 1.1097 1.1097 0.9524 0.9524 0.9339 0.9339 0.7185 0.7185 0.4016 0.4016 0.6047 0.6382 0.6382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20157.58191275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15065626 PAW double counting = 18914.44960770 -18769.98121898 entropy T*S EENTRO = 0.04992664 eigenvalues EBANDS = -2134.27166585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50884842 eV energy without entropy = -383.55877506 energy(sigma->0) = -383.52549064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2368314E-02 (-0.1961303E-04) number of electron 184.0000048 magnetization augmentation part 6.1477812 magnetization Broyden mixing: rms(total) = 0.25688E-02 rms(broyden)= 0.25588E-02 rms(prec ) = 0.28587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 7.5154 3.7183 2.3767 2.3767 1.4589 1.4589 1.1136 1.1136 1.1018 1.1018 0.9516 0.9516 0.7077 0.7077 0.8421 0.4016 0.4016 0.6011 0.6371 0.6371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20157.86122277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14625563 PAW double counting = 18915.06132651 -18770.59224384 entropy T*S EENTRO = 0.05017240 eigenvalues EBANDS = -2133.99126323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51121674 eV energy without entropy = -383.56138914 energy(sigma->0) = -383.52794087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9241148E-03 (-0.5660811E-05) number of electron 184.0000048 magnetization augmentation part 6.1476227 magnetization Broyden mixing: rms(total) = 0.19330E-02 rms(broyden)= 0.19291E-02 rms(prec ) = 0.21051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 7.6424 3.7520 2.4097 2.4097 1.4442 1.4442 1.3082 1.0416 1.0416 1.1089 1.1089 0.7194 0.7194 0.8287 0.8287 0.8428 0.4016 0.4016 0.6054 0.6331 0.6331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20157.97207479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14488034 PAW double counting = 18915.37972885 -18770.91108799 entropy T*S EENTRO = 0.05010852 eigenvalues EBANDS = -2133.87945435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51214085 eV energy without entropy = -383.56224938 energy(sigma->0) = -383.52884369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3875901E-03 (-0.1374269E-05) number of electron 184.0000048 magnetization augmentation part 6.1476000 magnetization Broyden mixing: rms(total) = 0.94281E-03 rms(broyden)= 0.94147E-03 rms(prec ) = 0.10721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 7.7943 4.3778 2.2639 2.2639 2.2504 1.4433 1.4433 1.0681 1.0681 1.1176 1.1176 0.9528 0.9528 0.7176 0.7176 0.8498 0.8498 0.4016 0.4016 0.6040 0.6398 0.6398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20158.00649479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14447865 PAW double counting = 18915.28016634 -18770.81151458 entropy T*S EENTRO = 0.05005962 eigenvalues EBANDS = -2133.84498224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51252844 eV energy without entropy = -383.56258806 energy(sigma->0) = -383.52921498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5523868E-03 (-0.3571854E-05) number of electron 184.0000048 magnetization augmentation part 6.1476360 magnetization Broyden mixing: rms(total) = 0.59002E-03 rms(broyden)= 0.58630E-03 rms(prec ) = 0.65956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5510 8.0276 4.5925 2.4392 2.4392 2.3083 1.4888 1.4888 1.0617 1.0617 1.1193 1.1193 0.9643 0.9643 0.7190 0.7190 0.8521 0.8521 0.4016 0.4016 0.7675 0.6046 0.6399 0.6399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20158.05007521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14313603 PAW double counting = 18915.46168320 -18770.99323146 entropy T*S EENTRO = 0.04999211 eigenvalues EBANDS = -2133.80034407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51308083 eV energy without entropy = -383.56307294 energy(sigma->0) = -383.52974487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1629822E-03 (-0.3721318E-06) number of electron 184.0000048 magnetization augmentation part 6.1476227 magnetization Broyden mixing: rms(total) = 0.50414E-03 rms(broyden)= 0.50390E-03 rms(prec ) = 0.55177E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5819 8.3359 4.9929 2.6997 2.6997 1.8446 1.5146 1.5146 1.5293 1.0161 1.0161 1.0842 1.0842 0.9726 0.9726 0.7179 0.7179 0.9442 0.8100 0.8100 0.4016 0.4016 0.6040 0.6402 0.6402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20158.08528931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14317034 PAW double counting = 18915.29834393 -18770.82997264 entropy T*S EENTRO = 0.04999866 eigenvalues EBANDS = -2133.76525336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51324381 eV energy without entropy = -383.56324247 energy(sigma->0) = -383.52991003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1325824E-03 (-0.4750532E-06) number of electron 184.0000048 magnetization augmentation part 6.1476104 magnetization Broyden mixing: rms(total) = 0.35340E-03 rms(broyden)= 0.35296E-03 rms(prec ) = 0.38745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5998 8.4216 5.5238 2.9168 2.4563 1.7683 1.7683 1.5071 1.5071 1.0822 1.0822 1.0934 1.0934 0.9649 0.9649 0.7181 0.7181 1.0010 1.0010 0.8603 0.8603 0.4016 0.4016 0.6041 0.6389 0.6389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20158.10553443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14294417 PAW double counting = 18915.10493643 -18770.63652792 entropy T*S EENTRO = 0.05000569 eigenvalues EBANDS = -2133.74495890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51337639 eV energy without entropy = -383.56338209 energy(sigma->0) = -383.53004496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6927070E-04 (-0.2258251E-06) number of electron 184.0000048 magnetization augmentation part 6.1476025 magnetization Broyden mixing: rms(total) = 0.26978E-03 rms(broyden)= 0.26942E-03 rms(prec ) = 0.30108E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6341 8.5233 5.8182 2.7542 2.7542 1.9825 1.7729 1.7729 1.5013 1.5013 1.0424 1.0424 1.2014 1.2014 0.9603 0.9603 0.7179 0.7179 1.0358 0.4016 0.4016 0.9219 0.8087 0.8087 0.6041 0.6394 0.6394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20158.11200313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14301060 PAW double counting = 18915.18964270 -18770.72125787 entropy T*S EENTRO = 0.05001621 eigenvalues EBANDS = -2133.73861273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51344567 eV energy without entropy = -383.56346187 energy(sigma->0) = -383.53011773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5507271E-04 (-0.1966875E-06) number of electron 184.0000048 magnetization augmentation part 6.1475991 magnetization Broyden mixing: rms(total) = 0.19296E-03 rms(broyden)= 0.19214E-03 rms(prec ) = 0.21296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6484 8.5904 6.1108 3.3111 2.5385 2.3063 2.3063 1.5758 1.5758 1.2245 1.2245 1.0547 1.0547 1.0805 1.0805 0.9650 0.9650 0.7179 0.7179 1.0262 0.4016 0.4016 0.8017 0.7961 0.7961 0.6041 0.6394 0.6394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20158.12413690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14303290 PAW double counting = 18915.14504158 -18770.67664144 entropy T*S EENTRO = 0.05001729 eigenvalues EBANDS = -2133.72657274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51350074 eV energy without entropy = -383.56351803 energy(sigma->0) = -383.53017317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1353094E-04 (-0.7457275E-07) number of electron 184.0000048 magnetization augmentation part 6.1476025 magnetization Broyden mixing: rms(total) = 0.14519E-03 rms(broyden)= 0.14489E-03 rms(prec ) = 0.15806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6524 8.6925 6.1366 3.2113 2.6278 2.5124 2.5124 1.6216 1.6216 1.2018 1.2018 1.0981 1.0981 1.1078 1.1078 0.9868 0.9868 0.7178 0.7178 0.4016 0.4016 0.9926 0.8764 0.8764 0.8376 0.8376 0.6041 0.6395 0.6395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20158.12845152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14301793 PAW double counting = 18915.10686120 -18770.63844236 entropy T*S EENTRO = 0.05001538 eigenvalues EBANDS = -2133.72227347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51351427 eV energy without entropy = -383.56352965 energy(sigma->0) = -383.53018606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1023413E-04 (-0.5298176E-07) number of electron 184.0000048 magnetization augmentation part 6.1476053 magnetization Broyden mixing: rms(total) = 0.11062E-03 rms(broyden)= 0.11023E-03 rms(prec ) = 0.12296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6908 8.8063 6.6460 4.1428 2.5605 2.3565 2.3565 1.7955 1.5513 1.5513 1.2397 1.2397 1.0441 1.0441 1.1351 1.1351 0.9780 0.9780 0.7179 0.7179 0.4016 0.4016 0.9495 0.9495 0.8184 0.8184 0.8164 0.6394 0.6394 0.6041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20158.13142592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14297743 PAW double counting = 18915.07403960 -18770.60560925 entropy T*S EENTRO = 0.05000728 eigenvalues EBANDS = -2133.71927221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51352450 eV energy without entropy = -383.56353179 energy(sigma->0) = -383.53019360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9298854E-05 (-0.4796698E-07) number of electron 184.0000048 magnetization augmentation part 6.1476053 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.43405297 -Hartree energ DENC = -20158.13470783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14303821 PAW double counting = 18915.03068001 -18770.56224214 entropy T*S EENTRO = 0.05001585 eigenvalues EBANDS = -2133.71607646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51353380 eV energy without entropy = -383.56354965 energy(sigma->0) = -383.53020575 -------------------------------------------------------------------------------------------------------- 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 -57.5923 2 -57.4342 3 -57.9719 4 -57.6507 5 -57.5626 6 -58.0247 7 -93.0774 8 -93.5287 9 -93.0595 10 -92.7933 11 -92.7833 12 -93.1725 13 -93.5776 14 -93.1373 15 -92.8340 16 -92.7994 17 -79.3775 18 -79.7194 19 -80.4369 20 -80.2494 21 -79.4965 22 -79.8085 23 -80.5030 24 -80.3008 25 -71.9830 26 -72.2376 27 -72.2534 28 -71.9483 29 -72.1614 30 -72.3410 31 -41.7081 32 -41.6143 33 -43.4210 34 -41.2294 35 -41.1847 36 -41.2893 37 -41.7683 38 -41.8033 39 -41.7394 40 -44.7598 41 -44.6939 42 -39.7639 43 -39.7357 44 -39.6979 45 -39.7688 46 -39.7320 47 -39.8129 48 -42.9284 49 -42.9486 50 -42.9254 51 -42.9626 52 -41.7663 53 -41.6798 54 -43.5329 55 -41.3711 56 -41.3058 57 -41.4443 58 -41.8220 59 -41.8495 60 -41.7962 61 -44.8266 62 -44.7430 63 -39.9196 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5065.32818 3577.77102 5158.32197 589.93639 -453.25363 1367.12690 Hartree 7062.94747 5705.94412 7389.24247 491.20666 -380.21819 1324.06941 E(xc) -723.80733 -724.02767 -723.84699 0.27904 -0.29767 -0.11339 Local -14120.06451-11272.79537-14514.51647 -1073.06197 811.83239 -2693.02654 n-local -65.32826 -63.02243 -64.64256 0.04720 -0.27235 -1.21032 augment 10.96159 10.21505 10.06971 -0.36933 1.46701 -0.06245 Kinetic 2745.91149 2742.04934 2721.30869 -7.82236 20.67685 3.21941 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2886233 -11.1031941 -11.3004319 0.2156243 -0.0655957 0.0030206 in kB -2.0095974 -1.9765873 -2.0116995 0.0383854 -0.0116773 0.0005377 external PRESSURE = -1.9992947 kB Pullay 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0.123E-04 -.177E-04 -.748E+02 0.570E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 0.494E-05 0.173E-04 -.274E-04 -.695E+02 0.113E+02 0.645E+02 0.746E+02 -.978E+01 -.693E+02 -.515E+01 -.153E+01 0.477E+01 0.263E-04 0.267E-04 0.484E-05 -.344E+02 0.827E+02 -.332E+02 0.364E+02 -.882E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 0.831E-05 0.448E-05 0.262E-04 ----------------------------------------------------------------------------------------------- 0.392E+02 -.583E+02 -.318E+02 0.142E-12 -.114E-12 -.497E-13 -.392E+02 0.583E+02 0.318E+02 0.129E-02 0.135E-02 -.208E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07519 10.58359 4.58517 -0.002752 0.002622 -0.006935 7.63432 7.98036 3.85218 0.004166 -0.001207 0.001179 3.72836 9.15947 3.10384 -0.000219 -0.004295 -0.000268 19.73048 12.73259 7.60531 -0.003258 0.006487 0.003810 16.83258 11.57869 7.62225 -0.001274 0.000684 -0.001328 18.23229 15.47477 7.60325 -0.001078 -0.005724 0.001709 7.69318 9.84396 3.95741 0.001649 0.006283 0.003606 4.67429 10.75372 3.37021 -0.002343 0.001272 -0.001306 10.43703 10.82809 5.09813 0.002842 -0.002420 0.000402 13.11289 9.53880 5.11042 0.000711 -0.002970 0.000488 10.86797 8.48559 6.96476 0.002713 0.004975 -0.002473 18.54561 11.45624 6.88648 0.000832 -0.007452 0.005776 19.65988 14.46558 6.93243 -0.011877 -0.004083 -0.003441 19.45516 8.40372 6.83231 0.004370 -0.001896 0.002293 17.50803 6.37565 5.77650 0.004228 0.001670 -0.000430 17.35542 7.29373 8.70129 -0.002757 -0.001511 0.004677 8.07206 10.50815 2.49108 -0.002455 -0.013748 0.004759 8.89244 10.24921 5.02248 0.000215 -0.009443 -0.011976 5.40937 11.26963 1.95584 0.004929 -0.007002 -0.000203 3.61386 11.97703 3.77332 0.015668 -0.005532 0.002692 18.47786 11.62128 5.24183 0.008226 0.007852 -0.004906 19.13666 9.96058 7.25074 0.005509 0.015818 0.005506 19.53043 14.25063 5.27556 0.020319 -0.001650 -0.004645 21.08815 15.29270 7.16757 -0.001899 0.011955 -0.001253 11.47959 9.56966 5.72282 0.001994 0.006067 0.001499 9.99440 9.24235 8.24601 -0.008759 -0.010986 -0.010269 13.77211 11.13341 5.20284 -0.009685 -0.005127 0.030090 18.09487 7.35968 7.10419 0.002562 0.002198 -0.004251 18.41110 7.66889 10.00590 -0.001779 -0.011951 -0.000766 18.55975 5.12164 5.21750 -0.002646 0.014532 -0.012507 5.72693 10.01154 5.46242 -0.001391 -0.002233 -0.002162 6.31001 11.60017 4.94794 0.005285 0.004567 -0.004095 7.30505 10.90813 2.03000 -0.003698 0.005860 -0.009122 7.47974 7.52128 4.84028 -0.000267 -0.004644 -0.004928 8.58615 7.60041 3.45036 -0.004616 -0.004583 0.005291 6.83118 7.63825 3.18169 -0.001709 0.000590 0.002587 2.93274 9.28269 2.35307 -0.001481 0.004340 -0.001016 3.26237 8.80409 4.03648 -0.001546 0.003597 0.000615 4.40068 8.36330 2.74945 -0.003971 0.001815 0.001922 4.85503 11.73192 1.30757 -0.004575 0.002851 -0.000482 2.76271 11.72964 4.16462 -0.008314 -0.006147 0.006635 10.92879 11.22733 3.74979 0.000320 0.002293 0.003967 10.40304 12.00501 6.01443 0.000565 -0.002224 -0.002503 13.83290 8.49050 5.89937 -0.002401 -0.002536 -0.003709 13.17577 9.19248 3.65834 -0.000491 -0.001760 0.003984 9.92331 7.50247 6.36098 0.002395 0.001407 -0.000790 12.05180 7.80102 7.55453 0.003181 -0.003263 -0.001580 9.04562 9.57166 8.08198 0.002627 -0.001810 0.000774 10.47474 9.84966 8.90622 -0.003137 0.006204 0.002433 14.45747 11.43190 4.51278 0.013355 0.005446 -0.006894 13.94677 11.57633 6.10254 0.005135 -0.003903 -0.016984 19.60642 12.76353 8.70169 0.004200 0.000675 -0.004954 20.75225 12.35654 7.41862 0.004418 0.006920 -0.001093 18.84675 12.46887 4.91459 -0.003763 -0.006866 0.000296 16.83785 11.37939 8.70412 -0.008597 0.001852 0.011295 16.17025 10.83990 7.14537 -0.001338 -0.000006 0.004524 16.39996 12.57809 7.45968 -0.004518 -0.003861 0.002095 18.20978 16.48319 7.16259 -0.001608 0.007266 -0.003386 18.29410 15.58499 8.69730 -0.000912 0.002570 0.002702 17.27027 14.99116 7.37523 0.004179 0.005598 0.002618 19.77153 14.99839 4.70627 0.003606 0.000600 -0.002600 21.09872 15.99357 7.83680 -0.000085 0.002470 0.000040 19.80146 8.30223 5.38117 -0.000619 0.000201 0.001374 20.63056 7.99578 7.65413 0.003690 -0.001631 0.004738 16.25532 5.73521 6.26954 -0.003520 0.003496 -0.000408 17.26359 7.23273 4.58258 -0.000569 -0.001036 0.001690 16.23949 8.28154 8.79426 -0.005250 -0.004471 0.002017 16.83876 5.90544 8.87708 0.003327 -0.006492 -0.000887 18.60872 8.64060 10.23008 -0.000073 0.006512 -0.001645 19.22176 7.08660 10.20220 -0.002720 0.005604 0.001984 19.29836 5.34286 4.55344 -0.010887 -0.000301 0.001256 18.84627 4.36630 5.83593 -0.002379 -0.010385 0.002876 ----------------------------------------------------------------------------------- total drift: -0.002952 -0.010888 -0.009470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5135338017 eV energy without entropy= -383.5635496490 energy(sigma->0) = -383.53020575 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.193 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 562998. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7966. 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): 724.194 User time (sec): 648.196 System time (sec): 75.998 Elapsed time (sec): 726.720 Maximum memory used (kb): 1307436. Average memory used (kb): N/A Minor page faults: 409360 Major page faults: 0 Voluntary context switches: 13609