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 04:38:40 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 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 0.484- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 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 0.424 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 0.301 0.478 0.539- 26 1.02 49 0.349 0.493 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 0.494- 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 0.477- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.523- 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 0.305- 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 0.303- 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) 0.202555790 0.529209590 0.305586280 0.254449460 0.398918730 0.256876030 0.124253170 0.457985710 0.206924910 0.657683680 0.636758840 0.507025880 0.561057990 0.578904560 0.508290420 0.607719910 0.773801450 0.506823550 0.256434100 0.492097430 0.263751910 0.155844590 0.537643130 0.224660900 0.347933400 0.541390660 0.339855650 0.437136200 0.476915370 0.340764880 0.362293920 0.424262810 0.464341890 0.618210700 0.572837350 0.459228180 0.655337670 0.723376750 0.462066790 0.648558610 0.420229410 0.455635280 0.583583680 0.318887480 0.385145210 0.578506940 0.364590150 0.580092700 0.268989950 0.525142350 0.165839390 0.296482890 0.512293300 0.334604550 0.180275950 0.563375770 0.130261180 0.120508300 0.598764220 0.251860010 0.615974680 0.581033210 0.349566260 0.638039410 0.498139690 0.483576670 0.651335680 0.712443100 0.351595970 0.702871050 0.764912320 0.477711720 0.382708800 0.478539430 0.381646230 0.333107220 0.462024240 0.549730100 0.459177120 0.556612770 0.346909200 0.603170740 0.368081210 0.473668100 0.613644260 0.383432910 0.667134940 0.618576590 0.256133650 0.347805480 0.190882920 0.500630760 0.364049500 0.210385840 0.580071660 0.329676690 0.243514920 0.545441170 0.135173100 0.249286170 0.375913110 0.322706280 0.286169370 0.379903150 0.230117540 0.227664000 0.381916510 0.212147610 0.097738390 0.464235600 0.156862610 0.108693120 0.440305350 0.269120500 0.146616500 0.418118140 0.183318620 0.161798520 0.586634670 0.087219250 0.092126250 0.586344330 0.277719040 0.364345590 0.561455960 0.250038640 0.346743770 0.600220930 0.400940900 0.461072080 0.424362920 0.393214370 0.439181670 0.459583520 0.243943860 0.330838640 0.375150660 0.423956080 0.401766180 0.390008770 0.503539390 0.301467920 0.478465410 0.538661060 0.349058700 0.492503650 0.593645690 0.481961540 0.571548050 0.300898250 0.465010150 0.578846770 0.406925280 0.653606580 0.638260750 0.580110590 0.691765350 0.618061110 0.494471920 0.628228790 0.623419990 0.327609920 0.561119030 0.569047250 0.580467870 0.538982030 0.541939580 0.476554870 0.546583290 0.628824890 0.497360030 0.606966170 0.824254880 0.477478770 0.609821250 0.779320510 0.579779410 0.575629510 0.749663900 0.491758260 0.659152900 0.749955210 0.313655110 0.703252800 0.799804820 0.522557710 0.660056610 0.415158290 0.358875590 0.687726210 0.399767920 0.510432060 0.541806860 0.286918970 0.417962840 0.575434920 0.361690140 0.305491920 0.541223930 0.413853870 0.586361290 0.561381780 0.295106440 0.591736220 0.620229510 0.432041160 0.681856230 0.640718310 0.354386420 0.680228830 0.643163340 0.267171820 0.303374540 0.628083990 0.218256370 0.388829640 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) 0.20255579 0.52920959 0.30558628 0.25444946 0.39891873 0.25687603 0.12425317 0.45798571 0.20692491 0.65768368 0.63675884 0.50702588 0.56105799 0.57890456 0.50829042 0.60771991 0.77380145 0.50682355 0.25643410 0.49209743 0.26375191 0.15584459 0.53764313 0.22466090 0.34793340 0.54139066 0.33985565 0.43713620 0.47691537 0.34076488 0.36229392 0.42426281 0.46434189 0.61821070 0.57283735 0.45922818 0.65533767 0.72337675 0.46206679 0.64855861 0.42022941 0.45563528 0.58358368 0.31888748 0.38514521 0.57850694 0.36459015 0.58009270 0.26898995 0.52514235 0.16583939 0.29648289 0.51229330 0.33460455 0.18027595 0.56337577 0.13026118 0.12050830 0.59876422 0.25186001 0.61597468 0.58103321 0.34956626 0.63803941 0.49813969 0.48357667 0.65133568 0.71244310 0.35159597 0.70287105 0.76491232 0.47771172 0.38270880 0.47853943 0.38164623 0.33310722 0.46202424 0.54973010 0.45917712 0.55661277 0.34690920 0.60317074 0.36808121 0.47366810 0.61364426 0.38343291 0.66713494 0.61857659 0.25613365 0.34780548 0.19088292 0.50063076 0.36404950 0.21038584 0.58007166 0.32967669 0.24351492 0.54544117 0.13517310 0.24928617 0.37591311 0.32270628 0.28616937 0.37990315 0.23011754 0.22766400 0.38191651 0.21214761 0.09773839 0.46423560 0.15686261 0.10869312 0.44030535 0.26912050 0.14661650 0.41811814 0.18331862 0.16179852 0.58663467 0.08721925 0.09212625 0.58634433 0.27771904 0.36434559 0.56145596 0.25003864 0.34674377 0.60022093 0.40094090 0.46107208 0.42436292 0.39321437 0.43918167 0.45958352 0.24394386 0.33083864 0.37515066 0.42395608 0.40176618 0.39000877 0.50353939 0.30146792 0.47846541 0.53866106 0.34905870 0.49250365 0.59364569 0.48196154 0.57154805 0.30089825 0.46501015 0.57884677 0.40692528 0.65360658 0.63826075 0.58011059 0.69176535 0.61806111 0.49447192 0.62822879 0.62341999 0.32760992 0.56111903 0.56904725 0.58046787 0.53898203 0.54193958 0.47655487 0.54658329 0.62882489 0.49736003 0.60696617 0.82425488 0.47747877 0.60982125 0.77932051 0.57977941 0.57562951 0.74966390 0.49175826 0.65915290 0.74995521 0.31365511 0.70325280 0.79980482 0.52255771 0.66005661 0.41515829 0.35887559 0.68772621 0.39976792 0.51043206 0.54180686 0.28691897 0.41796284 0.57543492 0.36169014 0.30549192 0.54122393 0.41385387 0.58636129 0.56138178 0.29510644 0.59173622 0.62022951 0.43204116 0.68185623 0.64071831 0.35438642 0.68022883 0.64316334 0.26717182 0.30337454 0.62808399 0.21825637 0.38882964 position of ions in cartesian coordinates (Angst): 6.07667370 10.58419180 4.58379420 7.63348380 7.97837460 3.85314045 3.72759510 9.15971420 3.10387365 19.73051040 12.73517680 7.60538820 16.83173970 11.57809120 7.62435630 18.23159730 15.47602900 7.60235325 7.69302300 9.84194860 3.95627865 4.67533770 10.75286260 3.36991350 10.43800200 10.82781320 5.09783475 13.11408600 9.53830740 5.11147320 10.86881760 8.48525620 6.96512835 18.54632100 11.45674700 6.88842270 19.66013010 14.46753500 6.93100185 19.45675830 8.40458820 6.83452920 17.50751040 6.37774960 5.77717815 17.35520820 7.29180300 8.70139050 8.06969850 10.50284700 2.48759085 8.89448670 10.24586600 5.01906825 5.40827850 11.26751540 1.95391770 3.61524900 11.97528440 3.77790015 18.47924040 11.62066420 5.24349390 19.14118230 9.96279380 7.25365005 19.54007040 14.24886200 5.27393955 21.08613150 15.29824640 7.16567580 11.48126400 9.57078860 5.72469345 9.99321660 9.24048480 8.24595150 13.77531360 11.13225540 5.20363800 18.09512220 7.36162420 7.10502150 18.40932780 7.66865820 10.00702410 18.55729770 5.12267300 5.21708220 5.72648760 10.01261520 5.46074250 6.31157520 11.60143320 4.94515035 7.30544760 10.90882340 2.02759650 7.47858510 7.51826220 4.84059420 8.58508110 7.59806300 3.45176310 6.82992000 7.63833020 3.18221415 2.93215170 9.28471200 2.35293915 3.26079360 8.80610700 4.03680750 4.39849500 8.36236280 2.74977930 4.85395560 11.73269340 1.30828875 2.76378750 11.72688660 4.16578560 10.93036770 11.22911920 3.75057960 10.40231310 12.00441860 6.01411350 13.83216240 8.48725840 5.89821555 13.17545010 9.19167040 3.65915790 9.92515920 7.50301320 6.35934120 12.05298540 7.80017540 7.55309085 9.04403760 9.56930820 8.07991590 10.47176100 9.85007300 8.90468535 14.45884620 11.43096100 4.51347375 13.95030450 11.57693540 6.10387920 19.60819740 12.76521500 8.70165885 20.75296050 12.36122220 7.41707880 18.84686370 12.46839980 4.91414880 16.83357090 11.38094500 8.70701805 16.16946090 10.83879160 7.14832305 16.39749870 12.57649780 7.46040045 18.20898510 16.48509760 7.16218155 18.29463750 15.58641020 8.69669115 17.26888530 14.99327800 7.37637390 19.77458700 14.99910420 4.70482665 21.09758400 15.99609640 7.83836565 19.80169830 8.30316580 5.38313385 20.63178630 7.99535840 7.65648090 16.25420580 5.73837940 6.26944260 17.26304760 7.23380280 4.58237880 16.23671790 8.27707740 8.79541935 16.84145340 5.90212880 8.87604330 18.60688530 8.64082320 10.22784345 19.22154930 7.08772840 10.20343245 19.29490020 5.34343640 4.55061810 18.84251970 4.36512740 5.83244460 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2378 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447182E+04 (-0.4419267E+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 = 13798.02158893 -Hartree energ DENC = -19316.82252188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71388868 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02351214 eigenvalues EBANDS = -1103.60455443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.18186562 eV energy without entropy = 1447.15835348 energy(sigma->0) = 1447.17402824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223069E+04 (-0.1145951E+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 = 13798.02158893 -Hartree energ DENC = -19316.82252188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71388868 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03559233 eigenvalues EBANDS = -2326.68538537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.11311487 eV energy without entropy = 224.07752254 energy(sigma->0) = 224.10125076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871954E+03 (-0.5837565E+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 = 13798.02158893 -Hartree energ DENC = -19316.82252188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71388868 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03394527 eigenvalues EBANDS = -2913.87913403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08228084 eV energy without entropy = -363.11622612 energy(sigma->0) = -363.09359594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042759E+02 (-0.7015240E+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 = 13798.02158893 -Hartree energ DENC = -19316.82252188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71388868 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03919468 eigenvalues EBANDS = -2984.31197646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50987387 eV energy without entropy = -433.54906855 energy(sigma->0) = -433.52293877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572639E+01 (-0.1570141E+01) number of electron 184.0000060 magnetization augmentation part 8.2865113 magnetization Broyden mixing: rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -19316.82252188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71388868 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938667 eigenvalues EBANDS = -2985.88480774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08251316 eV energy without entropy = -435.12189983 energy(sigma->0) = -435.09564205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598114E+02 (-0.1480816E+02) number of electron 184.0000044 magnetization augmentation part 6.3923193 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -19745.60608762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.02924848 PAW double counting = 10119.93927685 -9974.44737227 entropy T*S EENTRO = 0.04837900 eigenvalues EBANDS = -2531.32811591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10137695 eV energy without entropy = -389.14975595 energy(sigma->0) = -389.11750328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3471542E+01 (-0.1355532E+01) number of electron 184.0000041 magnetization augmentation part 6.0997115 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10652E+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 = 13798.02158893 -Hartree energ DENC = -19888.38345059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.24678778 PAW double counting = 15010.07670238 -14865.30448577 entropy T*S EENTRO = 0.02774033 eigenvalues EBANDS = -2392.55642336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62983470 eV energy without entropy = -385.65757503 energy(sigma->0) = -385.63908148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478177E+01 (-0.2108563E+00) number of electron 184.0000043 magnetization augmentation part 6.1962839 magnetization Broyden mixing: rms(total) = 0.43286E+00 rms(broyden)= 0.43278E+00 rms(prec ) = 0.45246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 2.2742 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -19961.51184820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23631784 PAW double counting = 17224.44489688 -17079.88253463 entropy T*S EENTRO = 0.04029436 eigenvalues EBANDS = -2321.74207805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15165727 eV energy without entropy = -384.19195163 energy(sigma->0) = -384.16508872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5415503E+00 (-0.1743338E+00) number of electron 184.0000043 magnetization augmentation part 6.1677036 magnetization Broyden mixing: rms(total) = 0.13835E+00 rms(broyden)= 0.13818E+00 rms(prec ) = 0.15694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 2.2895 1.0809 0.9249 0.9249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20044.35214746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44637371 PAW double counting = 18910.18503963 -18765.93190890 entropy T*S EENTRO = 0.02416603 eigenvalues EBANDS = -2242.24492453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61010698 eV energy without entropy = -383.63427302 energy(sigma->0) = -383.61816233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6840674E-01 (-0.3092685E-01) number of electron 184.0000042 magnetization augmentation part 6.1600195 magnetization Broyden mixing: rms(total) = 0.10543E+00 rms(broyden)= 0.10524E+00 rms(prec ) = 0.12234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 2.3096 1.0811 1.0399 0.7553 0.7553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20060.39094358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85985494 PAW double counting = 18968.44621909 -18824.16238213 entropy T*S EENTRO = 0.03373172 eigenvalues EBANDS = -2226.59147481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54170024 eV energy without entropy = -383.57543196 energy(sigma->0) = -383.55294415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2267214E-01 (-0.2722944E-01) number of electron 184.0000043 magnetization augmentation part 6.1553052 magnetization Broyden mixing: rms(total) = 0.99594E-01 rms(broyden)= 0.99394E-01 rms(prec ) = 0.11711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 2.2482 1.3250 1.0912 1.0912 0.9093 0.3761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20069.44284519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07033373 PAW double counting = 18993.33095112 -18849.02349518 entropy T*S EENTRO = 0.03962931 eigenvalues EBANDS = -2217.75689641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51902811 eV energy without entropy = -383.55865742 energy(sigma->0) = -383.53223788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2617444E-01 (-0.2327737E-01) number of electron 184.0000042 magnetization augmentation part 6.1589486 magnetization Broyden mixing: rms(total) = 0.89157E-01 rms(broyden)= 0.88888E-01 rms(prec ) = 0.10262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 2.0903 1.8482 1.0620 1.0620 0.7427 0.7427 0.3304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20084.00253468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29432360 PAW double counting = 18975.76816652 -18831.40286125 entropy T*S EENTRO = 0.04538360 eigenvalues EBANDS = -2203.45862598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49285366 eV energy without entropy = -383.53823726 energy(sigma->0) = -383.50798153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1543748E-01 (-0.1733178E-01) number of electron 184.0000043 magnetization augmentation part 6.1540033 magnetization Broyden mixing: rms(total) = 0.69674E-01 rms(broyden)= 0.69395E-01 rms(prec ) = 0.82530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1073 2.1375 2.1375 1.0977 1.0977 0.7504 0.7504 0.4435 0.4435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20093.91802904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47876098 PAW double counting = 18967.57190403 -18823.18358997 entropy T*S EENTRO = 0.04577518 eigenvalues EBANDS = -2193.73553190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47741618 eV energy without entropy = -383.52319136 energy(sigma->0) = -383.49267457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1266681E-01 (-0.2420624E-02) number of electron 184.0000042 magnetization augmentation part 6.1524377 magnetization Broyden mixing: rms(total) = 0.34911E-01 rms(broyden)= 0.34701E-01 rms(prec ) = 0.45482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2102 2.6115 2.6115 1.1016 1.1016 0.9063 0.9063 0.8635 0.3949 0.3949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20106.11116707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68226499 PAW double counting = 18961.47328065 -18817.05773836 entropy T*S EENTRO = 0.04375729 eigenvalues EBANDS = -2181.75844139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46474937 eV energy without entropy = -383.50850666 energy(sigma->0) = -383.47933513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2459764E-02 (-0.1290891E-02) number of electron 184.0000042 magnetization augmentation part 6.1501709 magnetization Broyden mixing: rms(total) = 0.21335E-01 rms(broyden)= 0.21270E-01 rms(prec ) = 0.28648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 2.9852 2.5892 1.1408 1.1408 1.0968 0.9293 0.9293 0.6021 0.4102 0.4102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20124.34530578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94747609 PAW double counting = 18938.13641354 -18793.68464943 entropy T*S EENTRO = 0.04497924 eigenvalues EBANDS = -2163.82449779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46228960 eV energy without entropy = -383.50726885 energy(sigma->0) = -383.47728269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6117225E-02 (-0.6730498E-03) number of electron 184.0000042 magnetization augmentation part 6.1487640 magnetization Broyden mixing: rms(total) = 0.19775E-01 rms(broyden)= 0.19751E-01 rms(prec ) = 0.25004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2439 3.4421 2.5396 1.2085 1.2085 0.9894 0.9894 0.9267 0.7870 0.7870 0.4023 0.4023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20132.77727849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03878062 PAW double counting = 18922.69159408 -18778.23282450 entropy T*S EENTRO = 0.04710372 eigenvalues EBANDS = -2155.49907678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46840683 eV energy without entropy = -383.51551055 energy(sigma->0) = -383.48410807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7856991E-02 (-0.2887086E-03) number of electron 184.0000042 magnetization augmentation part 6.1482964 magnetization Broyden mixing: rms(total) = 0.16758E-01 rms(broyden)= 0.16697E-01 rms(prec ) = 0.20502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2401 3.6753 2.5198 1.2881 1.2881 1.0167 1.0167 1.1217 0.7691 0.7691 0.6024 0.4069 0.4069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20139.81231110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08768947 PAW double counting = 18906.19267519 -18761.72649638 entropy T*S EENTRO = 0.04961651 eigenvalues EBANDS = -2148.53073203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47626382 eV energy without entropy = -383.52588033 energy(sigma->0) = -383.49280266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6891943E-02 (-0.2839472E-03) number of electron 184.0000042 magnetization augmentation part 6.1477012 magnetization Broyden mixing: rms(total) = 0.13366E-01 rms(broyden)= 0.13343E-01 rms(prec ) = 0.16265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 3.7964 2.5441 1.5396 1.5396 1.1177 1.1177 0.9971 0.9971 0.8444 0.8444 0.6059 0.4056 0.4056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20144.17197612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11562782 PAW double counting = 18902.51759253 -18758.05159249 entropy T*S EENTRO = 0.05091977 eigenvalues EBANDS = -2144.20702179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48315576 eV energy without entropy = -383.53407553 energy(sigma->0) = -383.50012902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.9186728E-02 (-0.5185540E-03) number of electron 184.0000042 magnetization augmentation part 6.1479152 magnetization Broyden mixing: rms(total) = 0.19327E-01 rms(broyden)= 0.19274E-01 rms(prec ) = 0.21186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 4.0301 2.5091 1.8306 1.0048 1.0048 1.1039 1.1039 0.7230 0.7230 0.8581 0.8581 0.6402 0.4059 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20147.59317533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12127482 PAW double counting = 18904.95372825 -18760.48750838 entropy T*S EENTRO = 0.04902570 eigenvalues EBANDS = -2140.79898207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49234249 eV energy without entropy = -383.54136819 energy(sigma->0) = -383.50868439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3267219E-03 (-0.2253422E-03) number of electron 184.0000042 magnetization augmentation part 6.1481350 magnetization Broyden mixing: rms(total) = 0.92285E-02 rms(broyden)= 0.91919E-02 rms(prec ) = 0.10786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 4.4933 2.5570 2.2675 0.9895 0.9895 1.1161 1.1161 1.0664 0.8355 0.8355 0.7809 0.7809 0.4050 0.4050 0.4163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20148.50588959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13211201 PAW double counting = 18902.90885886 -18758.44201153 entropy T*S EENTRO = 0.05018005 eigenvalues EBANDS = -2139.89856009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49201577 eV energy without entropy = -383.54219582 energy(sigma->0) = -383.50874245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5261486E-02 (-0.6396286E-04) number of electron 184.0000042 magnetization augmentation part 6.1478061 magnetization Broyden mixing: rms(total) = 0.10924E-01 rms(broyden)= 0.10916E-01 rms(prec ) = 0.12357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 5.1478 2.6522 2.4089 1.3444 1.2310 1.2310 1.0087 1.0087 0.7734 0.7734 0.8905 0.8905 0.6013 0.4060 0.4060 0.4779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20150.94591606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14257217 PAW double counting = 18903.91496666 -18759.44828340 entropy T*S EENTRO = 0.05022448 eigenvalues EBANDS = -2137.47413562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49727726 eV energy without entropy = -383.54750174 energy(sigma->0) = -383.51401875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5090298E-02 (-0.5968633E-04) number of electron 184.0000042 magnetization augmentation part 6.1478272 magnetization Broyden mixing: rms(total) = 0.47808E-02 rms(broyden)= 0.47480E-02 rms(prec ) = 0.55248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 5.8924 2.8436 2.4023 1.4022 1.3154 1.3154 1.0664 1.0664 0.8349 0.8349 0.8792 0.8792 0.6070 0.6070 0.4060 0.4060 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20152.54705025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14282881 PAW double counting = 18906.02398345 -18761.55644436 entropy T*S EENTRO = 0.04977031 eigenvalues EBANDS = -2135.87875004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50236755 eV energy without entropy = -383.55213786 energy(sigma->0) = -383.51895766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3954086E-02 (-0.2136565E-04) number of electron 184.0000042 magnetization augmentation part 6.1475949 magnetization Broyden mixing: rms(total) = 0.54248E-02 rms(broyden)= 0.54210E-02 rms(prec ) = 0.60525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 6.3788 2.8990 2.4217 1.2949 1.2949 1.5035 1.2890 1.2890 0.9322 0.9322 0.7619 0.7619 0.8625 0.7197 0.6575 0.4060 0.4060 0.4936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20153.57030557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14147432 PAW double counting = 18907.47288590 -18763.00487266 entropy T*S EENTRO = 0.04967885 eigenvalues EBANDS = -2134.85847701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50632164 eV energy without entropy = -383.55600049 energy(sigma->0) = -383.52288126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3073381E-02 (-0.1438896E-04) number of electron 184.0000042 magnetization augmentation part 6.1476676 magnetization Broyden mixing: rms(total) = 0.26887E-02 rms(broyden)= 0.26792E-02 rms(prec ) = 0.30889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 7.0663 3.3317 2.2311 2.2311 1.3721 1.3721 1.1391 1.1391 0.7678 0.7678 0.9103 0.9103 0.9937 0.7232 0.7232 0.6764 0.4060 0.4060 0.4949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20154.11558928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13854017 PAW double counting = 18909.07702845 -18764.60799219 entropy T*S EENTRO = 0.04989289 eigenvalues EBANDS = -2134.31456958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50939502 eV energy without entropy = -383.55928791 energy(sigma->0) = -383.52602598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2058861E-02 (-0.1148135E-04) number of electron 184.0000042 magnetization augmentation part 6.1477183 magnetization Broyden mixing: rms(total) = 0.17275E-02 rms(broyden)= 0.17198E-02 rms(prec ) = 0.19885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4778 7.5323 3.4886 2.3582 2.3582 1.3805 1.3805 1.1418 1.1418 0.9808 0.9808 0.7705 0.7705 0.8689 0.8689 0.8882 0.6714 0.6714 0.4060 0.4060 0.4911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20154.44022182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13456029 PAW double counting = 18909.60114247 -18765.13160519 entropy T*S EENTRO = 0.04995473 eigenvalues EBANDS = -2133.98857888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51145388 eV energy without entropy = -383.56140861 energy(sigma->0) = -383.52810546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9793148E-03 (-0.4728971E-05) number of electron 184.0000042 magnetization augmentation part 6.1476504 magnetization Broyden mixing: rms(total) = 0.14081E-02 rms(broyden)= 0.14047E-02 rms(prec ) = 0.15833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 7.6237 3.8580 2.3847 2.3847 1.3729 1.3729 1.2660 1.2660 1.0425 1.0425 1.0726 0.7722 0.7722 0.8380 0.8380 0.7294 0.7294 0.6705 0.4060 0.4060 0.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20154.54794994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13303146 PAW double counting = 18909.27373804 -18764.80410393 entropy T*S EENTRO = 0.05007378 eigenvalues EBANDS = -2133.88051713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51243320 eV energy without entropy = -383.56250698 energy(sigma->0) = -383.52912446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8233056E-03 (-0.3174329E-05) number of electron 184.0000042 magnetization augmentation part 6.1475845 magnetization Broyden mixing: rms(total) = 0.13241E-02 rms(broyden)= 0.13231E-02 rms(prec ) = 0.14612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 7.8822 4.2639 2.3712 2.3290 2.3290 1.3605 1.3605 0.7804 0.7804 1.0728 1.0728 0.9570 0.9570 0.8663 0.8663 0.9232 0.7296 0.7296 0.7050 0.4060 0.4060 0.4915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20154.60201887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13165053 PAW double counting = 18909.57693538 -18765.10760422 entropy T*S EENTRO = 0.05005825 eigenvalues EBANDS = -2133.82557211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51325650 eV energy without entropy = -383.56331475 energy(sigma->0) = -383.52994258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4378462E-03 (-0.2326446E-05) number of electron 184.0000042 magnetization augmentation part 6.1475492 magnetization Broyden mixing: rms(total) = 0.54775E-03 rms(broyden)= 0.54193E-03 rms(prec ) = 0.63345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5704 8.0503 4.8735 2.5769 2.5769 2.0932 1.4498 1.4498 1.1698 1.1698 1.0542 1.0542 0.7809 0.7809 0.9030 0.9030 0.8893 0.8893 0.7192 0.7192 0.7129 0.4060 0.4060 0.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20154.65267152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13114961 PAW double counting = 18909.68463973 -18765.21550210 entropy T*S EENTRO = 0.04996549 eigenvalues EBANDS = -2133.77457008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51369435 eV energy without entropy = -383.56365984 energy(sigma->0) = -383.53034951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2388666E-03 (-0.1295801E-05) number of electron 184.0000042 magnetization augmentation part 6.1475923 magnetization Broyden mixing: rms(total) = 0.49272E-03 rms(broyden)= 0.49127E-03 rms(prec ) = 0.54561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 8.3196 5.0648 2.6381 2.6381 1.9122 1.9122 1.3897 1.3897 0.7821 0.7821 1.0371 1.0371 0.9040 0.9040 1.0285 1.0285 0.8537 0.8537 0.4060 0.4060 0.7246 0.7246 0.7175 0.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20154.67502689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13050527 PAW double counting = 18909.33119919 -18764.86196138 entropy T*S EENTRO = 0.05000123 eigenvalues EBANDS = -2133.75194516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51393322 eV energy without entropy = -383.56393445 energy(sigma->0) = -383.53060029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9265206E-04 (-0.2823892E-06) number of electron 184.0000042 magnetization augmentation part 6.1475944 magnetization Broyden mixing: rms(total) = 0.18925E-03 rms(broyden)= 0.18854E-03 rms(prec ) = 0.22816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6056 8.4364 5.5559 3.0754 2.5952 1.9350 1.9350 1.2782 1.2782 1.1257 1.1257 0.7815 0.7815 1.1278 1.1278 0.8839 0.8839 0.9106 0.9106 0.9059 0.4060 0.4060 0.7317 0.7317 0.7190 0.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20154.70486577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13058912 PAW double counting = 18909.19307793 -18764.72391211 entropy T*S EENTRO = 0.05000609 eigenvalues EBANDS = -2133.72221566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51402587 eV energy without entropy = -383.56403196 energy(sigma->0) = -383.53069456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7162122E-04 (-0.2754433E-06) number of electron 184.0000042 magnetization augmentation part 6.1475902 magnetization Broyden mixing: rms(total) = 0.21460E-03 rms(broyden)= 0.21419E-03 rms(prec ) = 0.24312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6370 8.6077 5.8976 3.1645 2.3849 2.3849 1.8169 1.8169 1.3300 1.3300 1.2246 1.0654 1.0654 0.7819 0.7819 0.8855 0.8855 1.0042 1.0042 0.4060 0.4060 0.8395 0.8395 0.7209 0.7209 0.7065 0.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20154.71594467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13061704 PAW double counting = 18909.09307528 -18764.62391318 entropy T*S EENTRO = 0.05001309 eigenvalues EBANDS = -2133.71123956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51409749 eV energy without entropy = -383.56411058 energy(sigma->0) = -383.53076852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3925350E-04 (-0.1567256E-06) number of electron 184.0000042 magnetization augmentation part 6.1475816 magnetization Broyden mixing: rms(total) = 0.14583E-03 rms(broyden)= 0.14553E-03 rms(prec ) = 0.16297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6611 8.7136 6.1817 3.4664 2.5352 2.5352 2.2217 1.4612 1.4612 1.1555 1.1555 0.7819 0.7819 1.1820 1.1539 0.8870 0.8870 0.9796 0.9796 0.9747 0.9747 0.4060 0.4060 0.8538 0.7412 0.7412 0.7397 0.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20154.72510324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13069096 PAW double counting = 18909.19442791 -18764.72522855 entropy T*S EENTRO = 0.04999912 eigenvalues EBANDS = -2133.70221746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51413674 eV energy without entropy = -383.56413586 energy(sigma->0) = -383.53080311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2298021E-04 (-0.1004526E-06) number of electron 184.0000042 magnetization augmentation part 6.1475842 magnetization Broyden mixing: rms(total) = 0.97749E-04 rms(broyden)= 0.97162E-04 rms(prec ) = 0.10822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6711 8.7905 6.4149 3.7783 2.5547 2.4059 2.4059 1.5079 1.5079 1.1818 1.1818 1.2296 1.2296 1.2313 0.7819 0.7819 0.8832 0.8832 0.9324 0.9324 0.9567 0.9567 0.4060 0.4060 0.7304 0.7304 0.7494 0.7494 0.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20154.73117780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13072018 PAW double counting = 18909.20902219 -18764.73980997 entropy T*S EENTRO = 0.05000021 eigenvalues EBANDS = -2133.69620907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51415972 eV energy without entropy = -383.56415994 energy(sigma->0) = -383.53082646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7808390E-05 (-0.4570086E-07) number of electron 184.0000042 magnetization augmentation part 6.1475842 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13798.02158893 -Hartree energ DENC = -20154.73249481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13068959 PAW double counting = 18909.19082884 -18764.72162722 entropy T*S EENTRO = 0.05000195 eigenvalues EBANDS = -2133.69486041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51416753 eV energy without entropy = -383.56416948 energy(sigma->0) = -383.53083485 -------------------------------------------------------------------------------------------------------- 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 -57.5938 2 -57.4324 3 -57.9722 4 -57.6479 5 -57.5664 6 -58.0264 7 -93.0774 8 -93.5287 9 -93.0622 10 -92.7945 11 -92.7834 12 -93.1762 13 -93.5757 14 -93.1406 15 -92.8352 16 -92.7998 17 -79.3769 18 -79.7200 19 -80.4376 20 -80.2476 21 -79.4968 22 -79.8074 23 -80.5018 24 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0.8286 0.00000 120 0.8430 0.00000 121 0.9049 0.00000 122 0.9155 0.00000 123 0.9242 0.00000 124 1.0291 0.00000 125 1.0483 0.00000 126 1.0803 0.00000 127 1.0981 0.00000 128 1.1128 0.00000 129 1.1414 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 -0.005 -0.013 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -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 -4.311 0.005 -0.002 8.436 -0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.009 -0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.656 0.003 0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.101 0.202 -0.039 0.015 0.031 -0.007 -3.071 1.329 -0.076 -0.159 0.037 -0.008 -0.017 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -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 5063.22153 3576.19929 5158.58791 591.76102 -452.49177 1364.68023 Hartree 7061.61368 5703.91074 7389.20742 492.99699 -379.41526 1322.10694 E(xc) -723.79717 -724.00949 -723.83293 0.27675 -0.29949 -0.11527 Local -14116.82558-11268.92168-14514.78300 -1076.84354 810.14351 -2688.67010 n-local -65.35584 -63.04790 -64.64001 0.06796 -0.25841 -1.22799 augment 10.98034 10.20483 10.07252 -0.35473 1.47089 -0.05851 Kinetic 2746.06379 2741.71338 2721.26395 -7.67936 20.75481 3.34025 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3365013 -11.1880698 -11.3613870 0.2250920 -0.0957196 0.0555403 in kB -2.0181206 -1.9916969 -2.0225508 0.0400708 -0.0170400 0.0098873 external PRESSURE = -2.0107894 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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-.156E-12 -.142E-13 0.227E-12 -.399E+02 0.590E+02 0.318E+02 0.662E-03 0.214E-02 -.165E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07667 10.58419 4.58379 -0.004762 -0.000728 -0.002468 7.63348 7.97837 3.85314 -0.004959 0.001937 -0.000648 3.72760 9.15971 3.10387 -0.003573 0.000571 0.001709 19.73051 12.73518 7.60539 0.003714 0.003519 -0.003158 16.83174 11.57809 7.62436 0.005596 -0.001035 0.004876 18.23160 15.47603 7.60235 0.002700 0.009841 -0.004700 7.69302 9.84195 3.95628 0.006796 0.005056 -0.010588 4.67534 10.75286 3.36991 -0.014942 0.009530 -0.003394 10.43800 10.82781 5.09783 -0.002311 -0.014932 0.006909 13.11409 9.53831 5.11147 0.001927 -0.001591 -0.005908 10.86882 8.48526 6.96513 0.003079 0.011966 -0.009102 18.54632 11.45675 6.88842 -0.001852 0.001341 0.008326 19.66013 14.46753 6.93100 -0.013209 -0.006698 0.003521 19.45676 8.40459 6.83453 -0.004995 0.012460 0.004094 17.50751 6.37775 5.77718 0.006506 0.003446 -0.008884 17.35521 7.29180 8.70139 -0.004623 0.000670 0.014777 8.06970 10.50285 2.48759 0.010638 -0.020135 0.015325 8.89449 10.24587 5.01907 0.009279 0.004585 -0.005684 5.40828 11.26752 1.95392 0.011122 -0.007541 0.016384 3.61525 11.97528 3.77790 0.059145 0.003988 -0.022031 18.47924 11.62066 5.24349 0.004750 0.020577 -0.009317 19.14118 9.96279 7.25365 0.000174 -0.006708 0.001663 19.54007 14.24886 5.27394 -0.000521 0.007453 -0.005563 21.08613 15.29825 7.16568 0.009275 0.022747 0.013899 11.48126 9.57079 5.72469 -0.003145 0.009876 -0.003403 9.99322 9.24048 8.24595 -0.035533 -0.013544 -0.024244 13.77531 11.13226 5.20364 -0.031874 0.000535 0.109257 18.09512 7.36162 7.10502 0.004692 -0.001639 -0.013406 18.40933 7.66866 10.00702 0.011423 -0.036121 -0.001614 18.55730 5.12267 5.21708 0.014533 0.042161 -0.047973 5.72649 10.01262 5.46074 0.004898 0.004092 0.000352 6.31158 11.60143 4.94515 0.003215 -0.002974 -0.002894 7.30545 10.90882 2.02760 -0.011458 0.000488 -0.004853 7.47859 7.51826 4.84059 -0.003346 -0.000238 -0.001137 8.58508 7.59806 3.45176 -0.000195 -0.006658 -0.002013 6.82992 7.63833 3.18221 -0.000635 -0.006992 0.000544 2.93215 9.28471 2.35294 0.003171 0.002247 0.002844 3.26079 8.80611 4.03681 -0.001604 0.001034 -0.001240 4.39850 8.36236 2.74978 -0.003863 -0.000626 0.000919 4.85396 11.73269 1.30829 -0.015717 0.011981 -0.015099 2.76379 11.72689 4.16579 -0.045358 -0.016755 0.021449 10.93037 11.22912 3.75058 0.003813 0.000484 -0.000014 10.40231 12.00442 6.01411 -0.003819 0.000659 0.000699 13.83216 8.48726 5.89822 0.001862 0.000466 0.000710 13.17545 9.19167 3.65916 -0.000017 0.002849 0.006243 9.92516 7.50301 6.35934 -0.002243 -0.003819 -0.002219 12.05299 7.80018 7.55309 0.003610 -0.003457 0.004589 9.04404 9.56931 8.07992 0.021701 -0.010803 0.002852 10.47176 9.85007 8.90469 0.007986 0.017478 0.016670 14.45885 11.43096 4.51347 0.045175 0.017940 -0.039280 13.95030 11.57694 6.10388 -0.006053 -0.031179 -0.065389 19.60820 12.76522 8.70166 0.002728 0.005968 0.004359 20.75296 12.36122 7.41708 -0.002440 0.000562 -0.000056 18.84686 12.46840 4.91415 -0.006308 -0.022772 0.012631 16.83357 11.38094 8.70702 0.003689 0.000772 -0.000950 16.16946 10.83879 7.14832 0.001987 -0.004811 -0.000355 16.39750 12.57650 7.46040 0.000015 0.002447 -0.003040 18.20899 16.48510 7.16218 -0.003088 -0.003199 0.000877 18.29464 15.58641 8.69669 0.003428 -0.000525 -0.008046 17.26889 14.99328 7.37637 0.000528 0.001659 -0.001776 19.77459 14.99910 4.70483 0.002869 -0.006482 0.002910 21.09758 15.99610 7.83837 -0.001645 -0.007428 -0.006226 19.80170 8.30317 5.38313 0.002806 0.001413 0.001574 20.63179 7.99536 7.65648 0.000656 -0.001259 0.002913 16.25421 5.73838 6.26944 -0.005895 0.003214 0.004573 17.26305 7.23380 4.58238 0.001618 0.001822 0.005678 16.23672 8.27708 8.79542 -0.002321 -0.007609 0.000041 16.84145 5.90213 8.87604 0.005305 -0.003931 -0.000681 18.60689 8.64082 10.22784 0.002748 0.022565 0.004205 19.22155 7.08773 10.20343 -0.018776 0.015064 -0.002717 19.29490 5.34344 4.55062 -0.033070 -0.009278 0.024190 18.84252 4.36513 5.83244 0.004993 -0.025998 0.017507 ----------------------------------------------------------------------------------- total drift: -0.001795 -0.025741 -0.004988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5141675308 eV energy without entropy= -383.5641694800 energy(sigma->0) = -383.53083485 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.177 5 0.672 1.504 0.017 2.193 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.265 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.959 0.335 1.960 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.274 1.913 15 0.679 0.981 0.236 1.895 16 0.679 0.980 0.237 1.896 17 1.244 2.950 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 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.161 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 0.163 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 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 723.631 User time (sec): 649.773 System time (sec): 73.858 Elapsed time (sec): 724.724 Maximum memory used (kb): 1305548. Average memory used (kb): N/A Minor page faults: 383591 Major page faults: 0 Voluntary context switches: 12138