vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 07:12:43 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.88 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 0.509- 56 1.10 55 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 1.88 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.156 0.537 0.224- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 44 1.49 45 1.49 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.578 0.364 0.580- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.269 0.524 0.165- 33 0.98 7 1.65 18 0.297 0.512 0.334- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.67 20 0.121 0.598 0.253- 41 0.97 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.66 22 0.639 0.499 0.484- 14 1.65 12 1.65 23 0.652 0.712 0.351- 61 0.97 13 1.68 24 0.703 0.766 0.477- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.556 0.348- 51 1.01 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.613 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.10 33 0.244 0.546 0.135- 17 0.98 34 0.249 0.375 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.109 0.441 0.269- 3 1.10 39 0.146 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.562 0.250- 9 1.48 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.49 45 0.439 0.459 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.478 0.538- 26 1.02 49 0.349 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.01 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.546 0.629 0.498- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.313- 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 0.511- 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 0.413 0.587- 16 1.50 68 0.562 0.294 0.592- 16 1.49 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.681- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.388- 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) 0.202585430 0.529388400 0.305251040 0.254370180 0.398733950 0.257048180 0.124151170 0.458034850 0.206949020 0.657680580 0.637148210 0.506983290 0.560962810 0.578794120 0.508846390 0.607688470 0.774068310 0.506662370 0.256332570 0.491869770 0.263614530 0.155904560 0.537497400 0.224421140 0.348051430 0.541460990 0.339764770 0.437283270 0.476741240 0.340971480 0.362445540 0.424246100 0.464254560 0.618239050 0.572987250 0.459661590 0.655349470 0.723607380 0.461753000 0.648715580 0.420432600 0.456154610 0.583516940 0.319183490 0.385303140 0.578465170 0.364292010 0.579976050 0.268695490 0.524169900 0.165227650 0.296812730 0.511708830 0.333747480 0.180233830 0.562993670 0.129879480 0.120801440 0.598400720 0.252832720 0.616166640 0.580977370 0.349842250 0.638566100 0.498518470 0.484273770 0.652449090 0.712172180 0.351185330 0.702539390 0.765872280 0.477365900 0.382925530 0.478858040 0.381938740 0.332913390 0.461620990 0.549589400 0.459412990 0.556272200 0.347504320 0.603193140 0.368369750 0.473819100 0.613471870 0.383279190 0.667428520 0.618343020 0.256426770 0.347535390 0.190871770 0.500773000 0.363610800 0.210613560 0.580266330 0.329025910 0.243562670 0.545570850 0.134596850 0.249175490 0.375413320 0.322579330 0.286035790 0.379415610 0.230489190 0.227560250 0.381911810 0.212378070 0.097682910 0.464605390 0.156837640 0.108518820 0.440630510 0.269222840 0.146385810 0.417987350 0.183417600 0.161651230 0.586769760 0.087399100 0.092155750 0.585861750 0.278070740 0.364467920 0.561680650 0.250490140 0.346675210 0.599978070 0.400713090 0.460947430 0.423959170 0.392838190 0.439145830 0.459484600 0.244314800 0.331036330 0.375250330 0.423646960 0.401909010 0.389830970 0.503267850 0.301358390 0.478112740 0.538327430 0.348686110 0.492624030 0.593330880 0.482155420 0.571477110 0.301166510 0.465438550 0.578886140 0.406733050 0.653830330 0.638533550 0.580093350 0.691835340 0.618870880 0.494196790 0.628226940 0.623312560 0.327513830 0.560635670 0.569318980 0.581122990 0.538906770 0.541786640 0.477196810 0.546311520 0.628528780 0.497510810 0.606860740 0.824560530 0.477345760 0.609864770 0.779548820 0.579721850 0.575510140 0.750027070 0.491993490 0.659492260 0.750074540 0.313305100 0.703147290 0.800179920 0.522825670 0.660086860 0.415297560 0.359224990 0.687904890 0.399671320 0.511025890 0.541697220 0.287468440 0.417915690 0.575380500 0.361848850 0.305488640 0.540881170 0.413159560 0.586632920 0.561669990 0.294463200 0.591537170 0.620051210 0.432163250 0.681399240 0.640696170 0.354611740 0.680530670 0.642718460 0.267256000 0.302838680 0.627668480 0.218005000 0.388145640 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) 0.20258543 0.52938840 0.30525104 0.25437018 0.39873395 0.25704818 0.12415117 0.45803485 0.20694902 0.65768058 0.63714821 0.50698329 0.56096281 0.57879412 0.50884639 0.60768847 0.77406831 0.50666237 0.25633257 0.49186977 0.26361453 0.15590456 0.53749740 0.22442114 0.34805143 0.54146099 0.33976477 0.43728327 0.47674124 0.34097148 0.36244554 0.42424610 0.46425456 0.61823905 0.57298725 0.45966159 0.65534947 0.72360738 0.46175300 0.64871558 0.42043260 0.45615461 0.58351694 0.31918349 0.38530314 0.57846517 0.36429201 0.57997605 0.26869549 0.52416990 0.16522765 0.29681273 0.51170883 0.33374748 0.18023383 0.56299367 0.12987948 0.12080144 0.59840072 0.25283272 0.61616664 0.58097737 0.34984225 0.63856610 0.49851847 0.48427377 0.65244909 0.71217218 0.35118533 0.70253939 0.76587228 0.47736590 0.38292553 0.47885804 0.38193874 0.33291339 0.46162099 0.54958940 0.45941299 0.55627220 0.34750432 0.60319314 0.36836975 0.47381910 0.61347187 0.38327919 0.66742852 0.61834302 0.25642677 0.34753539 0.19087177 0.50077300 0.36361080 0.21061356 0.58026633 0.32902591 0.24356267 0.54557085 0.13459685 0.24917549 0.37541332 0.32257933 0.28603579 0.37941561 0.23048919 0.22756025 0.38191181 0.21237807 0.09768291 0.46460539 0.15683764 0.10851882 0.44063051 0.26922284 0.14638581 0.41798735 0.18341760 0.16165123 0.58676976 0.08739910 0.09215575 0.58586175 0.27807074 0.36446792 0.56168065 0.25049014 0.34667521 0.59997807 0.40071309 0.46094743 0.42395917 0.39283819 0.43914583 0.45948460 0.24431480 0.33103633 0.37525033 0.42364696 0.40190901 0.38983097 0.50326785 0.30135839 0.47811274 0.53832743 0.34868611 0.49262403 0.59333088 0.48215542 0.57147711 0.30116651 0.46543855 0.57888614 0.40673305 0.65383033 0.63853355 0.58009335 0.69183534 0.61887088 0.49419679 0.62822694 0.62331256 0.32751383 0.56063567 0.56931898 0.58112299 0.53890677 0.54178664 0.47719681 0.54631152 0.62852878 0.49751081 0.60686074 0.82456053 0.47734576 0.60986477 0.77954882 0.57972185 0.57551014 0.75002707 0.49199349 0.65949226 0.75007454 0.31330510 0.70314729 0.80017992 0.52282567 0.66008686 0.41529756 0.35922499 0.68790489 0.39967132 0.51102589 0.54169722 0.28746844 0.41791569 0.57538050 0.36184885 0.30548864 0.54088117 0.41315956 0.58663292 0.56166999 0.29446320 0.59153717 0.62005121 0.43216325 0.68139924 0.64069617 0.35461174 0.68053067 0.64271846 0.26725600 0.30283868 0.62766848 0.21800500 0.38814564 position of ions in cartesian coordinates (Angst): 6.07756290 10.58776800 4.57876560 7.63110540 7.97467900 3.85572270 3.72453510 9.16069700 3.10423530 19.73041740 12.74296420 7.60474935 16.82888430 11.57588240 7.63269585 18.23065410 15.48136620 7.59993555 7.68997710 9.83739540 3.95421795 4.67713680 10.74994800 3.36631710 10.44154290 10.82921980 5.09647155 13.11849810 9.53482480 5.11457220 10.87336620 8.48492200 6.96381840 18.54717150 11.45974500 6.89492385 19.66048410 14.47214760 6.92629500 19.46146740 8.40865200 6.84231915 17.50550820 6.38366980 5.77954710 17.35395510 7.28584020 8.69964075 8.06086470 10.48339800 2.47841475 8.90438190 10.23417660 5.00621220 5.40701490 11.25987340 1.94819220 3.62404320 11.96801440 3.79249080 18.48499920 11.61954740 5.24763375 19.15698300 9.97036940 7.26410655 19.57347270 14.24344360 5.26777995 21.07618170 15.31744560 7.16048850 11.48776590 9.57716080 5.72908110 9.98740170 9.23241980 8.24384100 13.78238970 11.12544400 5.21256480 18.09579420 7.36739500 7.10728650 18.40415610 7.66558380 10.01142780 18.55029060 5.12853540 5.21303085 5.72615310 10.01546000 5.45416200 6.31840680 11.60532660 4.93538865 7.30688010 10.91141700 2.01895275 7.47526470 7.50826640 4.83868995 8.58107370 7.58831220 3.45733785 6.82680750 7.63823620 3.18567105 2.93048730 9.29210780 2.35256460 3.25556460 8.81261020 4.03834260 4.39157430 8.35974700 2.75126400 4.84953690 11.73539520 1.31098650 2.76467250 11.71723500 4.17106110 10.93403760 11.23361300 3.75735210 10.40025630 11.99956140 6.01069635 13.82842290 8.47918340 5.89257285 13.17437490 9.18969200 3.66472200 9.93108990 7.50500660 6.35470440 12.05727030 7.79661940 7.54901775 9.04075170 9.56225480 8.07491145 10.46058330 9.85248060 8.89996320 14.46466260 11.42954220 4.51749765 13.96315650 11.57772280 6.10099575 19.61490990 12.77067100 8.70140025 20.75506020 12.37741760 7.41295185 18.84680820 12.46625120 4.91270745 16.81907010 11.38637960 8.71684485 16.16720310 10.83573280 7.15795215 16.38934560 12.57057560 7.46266215 18.20582220 16.49121060 7.16018640 18.29594310 15.59097640 8.69582775 17.26530420 15.00054140 7.37990235 19.78476780 15.00149080 4.69957650 21.09441870 16.00359840 7.84238505 19.80260580 8.30595120 5.38837485 20.63714670 7.99342640 7.66538835 16.25091660 5.74936880 6.26873535 17.26141500 7.23697700 4.58232960 16.22643510 8.26319120 8.79949380 16.85009970 5.88926400 8.87305755 18.60153630 8.64326500 10.22098860 19.22088510 7.09223480 10.20796005 19.28155380 5.34512000 4.54258020 18.83005440 4.36010000 5.82218460 -------------------------------------------------------------------------------------------------------- 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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 2379 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) : 0.1447232E+04 (-0.4419128E+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 = 13790.95805128 -Hartree energ DENC = -19309.84381154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70492286 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02157422 eigenvalues EBANDS = -1103.45876451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.23192449 eV energy without entropy = 1447.21035027 energy(sigma->0) = 1447.22473309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219396E+04 (-0.1142305E+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 = 13790.95805128 -Hartree energ DENC = -19309.84381154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70492286 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01757119 eigenvalues EBANDS = -2322.85055375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.83613222 eV energy without entropy = 227.81856103 energy(sigma->0) = 227.83027516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5906887E+03 (-0.5872856E+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 = 13790.95805128 -Hartree energ DENC = -19309.84381154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70492286 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02846858 eigenvalues EBANDS = -2913.55013014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.85254677 eV energy without entropy = -362.88101535 energy(sigma->0) = -362.86203630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7065754E+02 (-0.7038741E+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 = 13790.95805128 -Hartree energ DENC = -19309.84381154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70492286 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03906530 eigenvalues EBANDS = -2984.21826576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51008568 eV energy without entropy = -433.54915098 energy(sigma->0) = -433.52310745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1585815E+01 (-0.1583453E+01) number of electron 184.0000071 magnetization augmentation part 8.2860451 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44212E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -19309.84381154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70492286 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03944537 eigenvalues EBANDS = -2985.80446114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09590099 eV energy without entropy = -435.13534636 energy(sigma->0) = -435.10904945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4600214E+02 (-0.1481901E+02) number of electron 184.0000056 magnetization augmentation part 6.3924494 magnetization Broyden mixing: rms(total) = 0.20787E+01 rms(broyden)= 0.20780E+01 rms(prec ) = 0.21171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -19738.84106861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.02620232 PAW double counting = 10121.35963926 -9975.86811092 entropy T*S EENTRO = 0.04452218 eigenvalues EBANDS = -2531.01469912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09375801 eV energy without entropy = -389.13828020 energy(sigma->0) = -389.10859874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3484324E+01 (-0.1312365E+01) number of electron 184.0000053 magnetization augmentation part 6.0992904 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 1.2904 1.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -19881.50797118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25401966 PAW double counting = 15014.15464097 -14869.38627067 entropy T*S EENTRO = 0.03603997 eigenvalues EBANDS = -2392.35964975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60943414 eV energy without entropy = -385.64547411 energy(sigma->0) = -385.62144746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1465370E+01 (-0.2163138E+00) number of electron 184.0000054 magnetization augmentation part 6.1958015 magnetization Broyden mixing: rms(total) = 0.42618E+00 rms(broyden)= 0.42613E+00 rms(prec ) = 0.44514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 2.2812 1.0753 1.0753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -19954.60208028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24844077 PAW double counting = 17233.43858723 -17088.87936713 entropy T*S EENTRO = 0.03466681 eigenvalues EBANDS = -2321.58406881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14406454 eV energy without entropy = -384.17873135 energy(sigma->0) = -384.15562015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5847629E+00 (-0.6440699E-01) number of electron 184.0000054 magnetization augmentation part 6.1680018 magnetization Broyden mixing: rms(total) = 0.98893E-01 rms(broyden)= 0.98774E-01 rms(prec ) = 0.11892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 2.3142 1.0628 0.9927 0.9927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20038.12180659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45900853 PAW double counting = 18917.14144032 -18772.89027119 entropy T*S EENTRO = 0.04561490 eigenvalues EBANDS = -2241.39304447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55930163 eV energy without entropy = -383.60491653 energy(sigma->0) = -383.57450660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4791807E-01 (-0.1508175E-01) number of electron 184.0000054 magnetization augmentation part 6.1567696 magnetization Broyden mixing: rms(total) = 0.82260E-01 rms(broyden)= 0.82147E-01 rms(prec ) = 0.99398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 2.2278 1.4529 1.0501 1.0501 0.6115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20057.31037685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98724060 PAW double counting = 18988.72242467 -18844.44147048 entropy T*S EENTRO = 0.04672297 eigenvalues EBANDS = -2222.71568134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51138356 eV energy without entropy = -383.55810653 energy(sigma->0) = -383.52695788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2414612E-01 (-0.3279526E-02) number of electron 184.0000054 magnetization augmentation part 6.1543681 magnetization Broyden mixing: rms(total) = 0.80676E-01 rms(broyden)= 0.80458E-01 rms(prec ) = 0.96473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 2.1765 1.7283 1.1598 1.1598 0.9317 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20071.69455294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21140868 PAW double counting = 18964.89605701 -18820.55276537 entropy T*S EENTRO = 0.05208774 eigenvalues EBANDS = -2208.59922941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48723743 eV energy without entropy = -383.53932517 energy(sigma->0) = -383.50460001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2148820E-01 (-0.8520435E-02) number of electron 184.0000054 magnetization augmentation part 6.1539316 magnetization Broyden mixing: rms(total) = 0.70276E-01 rms(broyden)= 0.69963E-01 rms(prec ) = 0.83760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2540 2.3115 2.3115 1.1500 1.1500 0.9524 0.6044 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20086.11722844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46991366 PAW double counting = 18970.98649184 -18826.59782534 entropy T*S EENTRO = 0.05295383 eigenvalues EBANDS = -2194.45981165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46574923 eV energy without entropy = -383.51870306 energy(sigma->0) = -383.48340051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1096058E-01 (-0.1015338E-01) number of electron 184.0000054 magnetization augmentation part 6.1549410 magnetization Broyden mixing: rms(total) = 0.68556E-01 rms(broyden)= 0.68324E-01 rms(prec ) = 0.78572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2138 2.5332 2.5332 1.0841 1.0841 0.9485 0.9485 0.3503 0.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20100.53871204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70963364 PAW double counting = 18961.29353230 -18816.86798358 entropy T*S EENTRO = 0.05324125 eigenvalues EBANDS = -2180.30425710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45478865 eV energy without entropy = -383.50802989 energy(sigma->0) = -383.47253573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6674702E-02 (-0.1084483E-02) number of electron 184.0000054 magnetization augmentation part 6.1504540 magnetization Broyden mixing: rms(total) = 0.33296E-01 rms(broyden)= 0.33060E-01 rms(prec ) = 0.41043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1360 2.5849 2.5849 1.0651 1.0651 0.9506 0.9506 0.4763 0.3028 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20110.18968373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86814591 PAW double counting = 18950.71653516 -18806.27670454 entropy T*S EENTRO = 0.04921804 eigenvalues EBANDS = -2170.81538165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44811394 eV energy without entropy = -383.49733198 energy(sigma->0) = -383.46451996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2346973E-02 (-0.1118330E-02) number of electron 184.0000054 magnetization augmentation part 6.1497270 magnetization Broyden mixing: rms(total) = 0.24454E-01 rms(broyden)= 0.24400E-01 rms(prec ) = 0.32837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 3.2072 2.5378 1.1829 1.1829 1.0713 1.0713 0.6857 0.3913 0.3913 0.2303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20113.82450968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90520577 PAW double counting = 18941.07675573 -18796.63198477 entropy T*S EENTRO = 0.05083555 eigenvalues EBANDS = -2167.22652040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45046092 eV energy without entropy = -383.50129647 energy(sigma->0) = -383.46740610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6207488E-02 (-0.7240291E-03) number of electron 184.0000054 magnetization augmentation part 6.1479391 magnetization Broyden mixing: rms(total) = 0.14844E-01 rms(broyden)= 0.14783E-01 rms(prec ) = 0.20441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 3.4015 2.4961 1.3003 1.3003 1.0919 0.9287 0.9287 0.7769 0.3735 0.3735 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20126.73432658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05709212 PAW double counting = 18921.72529404 -18777.26619082 entropy T*S EENTRO = 0.04933203 eigenvalues EBANDS = -2154.48762607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45666841 eV energy without entropy = -383.50600044 energy(sigma->0) = -383.47311242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8644914E-02 (-0.2531810E-03) number of electron 184.0000054 magnetization augmentation part 6.1475141 magnetization Broyden mixing: rms(total) = 0.94420E-02 rms(broyden)= 0.94326E-02 rms(prec ) = 0.13968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 4.0622 2.5056 1.6294 1.6294 1.1051 1.1051 0.9228 0.8086 0.8086 0.3765 0.3765 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20132.33344512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09861602 PAW double counting = 18915.82700246 -18771.36806574 entropy T*S EENTRO = 0.04971745 eigenvalues EBANDS = -2148.93889527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46531332 eV energy without entropy = -383.51503077 energy(sigma->0) = -383.48188580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1380071E-01 (-0.2443241E-03) number of electron 184.0000054 magnetization augmentation part 6.1483768 magnetization Broyden mixing: rms(total) = 0.68015E-02 rms(broyden)= 0.67834E-02 rms(prec ) = 0.89467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 4.9691 2.4889 2.3937 1.4308 1.1114 1.1114 1.0636 0.9060 0.9060 0.6841 0.3755 0.3755 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20140.48096388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12760436 PAW double counting = 18901.51086892 -18757.04453937 entropy T*S EENTRO = 0.04997559 eigenvalues EBANDS = -2140.84181653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47911403 eV energy without entropy = -383.52908962 energy(sigma->0) = -383.49577256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8308380E-02 (-0.1348940E-03) number of electron 184.0000054 magnetization augmentation part 6.1483412 magnetization Broyden mixing: rms(total) = 0.65982E-02 rms(broyden)= 0.65935E-02 rms(prec ) = 0.77123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 5.3864 2.4996 2.4996 1.2596 1.2596 0.9740 0.9740 1.0273 1.0273 0.7117 0.7117 0.3755 0.3755 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20144.41675290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14738671 PAW double counting = 18901.46107993 -18756.99521940 entropy T*S EENTRO = 0.05001092 eigenvalues EBANDS = -2136.93368456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48742241 eV energy without entropy = -383.53743334 energy(sigma->0) = -383.50409272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3996311E-02 (-0.3299311E-04) number of electron 184.0000054 magnetization augmentation part 6.1475464 magnetization Broyden mixing: rms(total) = 0.40864E-02 rms(broyden)= 0.40792E-02 rms(prec ) = 0.50318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 5.9984 2.8647 2.4785 1.4759 1.4759 1.1584 0.9562 0.9562 0.9715 0.9715 0.8493 0.7334 0.3756 0.3756 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20145.51848713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15125702 PAW double counting = 18903.87149759 -18759.40644161 entropy T*S EENTRO = 0.05001608 eigenvalues EBANDS = -2135.83901755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49141872 eV energy without entropy = -383.54143480 energy(sigma->0) = -383.50809075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6553951E-02 (-0.3869188E-04) number of electron 184.0000054 magnetization augmentation part 6.1474368 magnetization Broyden mixing: rms(total) = 0.22498E-02 rms(broyden)= 0.22418E-02 rms(prec ) = 0.28808E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 6.7870 3.1078 2.4137 1.5825 1.5825 1.1173 0.9114 0.9114 0.9892 0.9892 0.9871 0.9871 0.7026 0.3756 0.3756 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20146.85121492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14582064 PAW double counting = 18910.01641652 -18765.55053001 entropy T*S EENTRO = 0.04988442 eigenvalues EBANDS = -2134.50810620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49797267 eV energy without entropy = -383.54785710 energy(sigma->0) = -383.51460081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3307818E-02 (-0.1376001E-04) number of electron 184.0000054 magnetization augmentation part 6.1473769 magnetization Broyden mixing: rms(total) = 0.20421E-02 rms(broyden)= 0.20406E-02 rms(prec ) = 0.24511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5701 7.1248 3.5115 2.1915 2.1915 1.9043 1.3556 0.9758 0.9758 1.0673 1.0673 0.9166 0.9166 0.7567 0.7567 0.3756 0.3756 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20147.35197541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14110688 PAW double counting = 18911.27760942 -18766.81141443 entropy T*S EENTRO = 0.04990685 eigenvalues EBANDS = -2134.00627068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50128049 eV energy without entropy = -383.55118735 energy(sigma->0) = -383.51791611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3103500E-02 (-0.1857398E-04) number of electron 184.0000054 magnetization augmentation part 6.1473297 magnetization Broyden mixing: rms(total) = 0.88089E-03 rms(broyden)= 0.87812E-03 rms(prec ) = 0.11310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5998 7.6132 3.9633 2.4112 2.4112 1.5228 1.5228 0.9681 0.9681 1.0612 1.0612 0.9258 0.9258 0.9301 0.7988 0.7332 0.3756 0.3756 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20147.62310426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13549478 PAW double counting = 18912.50647980 -18768.04038912 entropy T*S EENTRO = 0.04993327 eigenvalues EBANDS = -2133.73255534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50438399 eV energy without entropy = -383.55431726 energy(sigma->0) = -383.52102842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8703333E-03 (-0.2692470E-05) number of electron 184.0000054 magnetization augmentation part 6.1473406 magnetization Broyden mixing: rms(total) = 0.63558E-03 rms(broyden)= 0.63420E-03 rms(prec ) = 0.80886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6265 7.9001 4.2340 2.4765 2.4765 1.6332 1.6332 0.9680 0.9680 1.1168 1.1168 1.1455 0.8842 0.8842 0.9574 0.7644 0.7644 0.3756 0.3756 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20147.72086647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13332407 PAW double counting = 18912.64508530 -18768.17878574 entropy T*S EENTRO = 0.04990033 eigenvalues EBANDS = -2133.63366869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50525432 eV energy without entropy = -383.55515465 energy(sigma->0) = -383.52188777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6354718E-03 (-0.2412137E-05) number of electron 184.0000054 magnetization augmentation part 6.1474190 magnetization Broyden mixing: rms(total) = 0.35856E-03 rms(broyden)= 0.35819E-03 rms(prec ) = 0.48475E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6678 8.1720 4.8090 2.5933 2.5933 1.6223 1.6223 1.5385 0.9700 0.9700 1.1401 1.1401 0.9779 0.9779 0.8735 0.8735 0.7510 0.7510 0.3756 0.3756 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20147.76212902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13211933 PAW double counting = 18912.09472674 -18767.62829030 entropy T*S EENTRO = 0.04991005 eigenvalues EBANDS = -2133.59198346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50588980 eV energy without entropy = -383.55579984 energy(sigma->0) = -383.52252648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3712709E-03 (-0.9867119E-06) number of electron 184.0000054 magnetization augmentation part 6.1473920 magnetization Broyden mixing: rms(total) = 0.31380E-03 rms(broyden)= 0.31355E-03 rms(prec ) = 0.38651E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7090 8.5001 5.2023 2.9343 2.5701 1.7811 1.7811 1.2603 1.2603 1.2205 1.2205 0.9673 0.9673 0.8892 0.8892 0.9986 0.9174 0.8043 0.7459 0.3756 0.3756 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20147.78752723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13181421 PAW double counting = 18911.88455670 -18767.41828540 entropy T*S EENTRO = 0.04991600 eigenvalues EBANDS = -2133.56649221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50626107 eV energy without entropy = -383.55617706 energy(sigma->0) = -383.52289973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1691042E-03 (-0.6598661E-06) number of electron 184.0000054 magnetization augmentation part 6.1473839 magnetization Broyden mixing: rms(total) = 0.19476E-03 rms(broyden)= 0.19469E-03 rms(prec ) = 0.24243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7348 8.4396 5.7129 3.0293 2.5070 1.9601 1.9601 1.4081 1.4081 1.4380 0.9687 0.9687 1.1115 1.1115 0.8960 0.8960 0.9250 0.9250 0.7604 0.7604 0.3756 0.3756 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20147.80825359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13169967 PAW double counting = 18911.65617479 -18767.18985831 entropy T*S EENTRO = 0.04991336 eigenvalues EBANDS = -2133.54586296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50643017 eV energy without entropy = -383.55634353 energy(sigma->0) = -383.52306796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8971079E-04 (-0.2890395E-06) number of electron 184.0000054 magnetization augmentation part 6.1473679 magnetization Broyden mixing: rms(total) = 0.95412E-04 rms(broyden)= 0.95219E-04 rms(prec ) = 0.12988E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7868 8.6059 6.0656 3.6238 2.6194 2.3301 1.7800 1.7800 1.3841 1.3841 0.9708 0.9708 1.1865 1.1246 1.1246 0.8929 0.8929 0.9235 0.9235 0.7704 0.7619 0.3756 0.3756 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20147.82230899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13192712 PAW double counting = 18911.69014758 -18767.22394335 entropy T*S EENTRO = 0.04991246 eigenvalues EBANDS = -2133.53201157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50651988 eV energy without entropy = -383.55643234 energy(sigma->0) = -383.52315737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5388771E-04 (-0.2281709E-06) number of electron 184.0000054 magnetization augmentation part 6.1473617 magnetization Broyden mixing: rms(total) = 0.71414E-04 rms(broyden)= 0.71243E-04 rms(prec ) = 0.87146E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7975 8.6844 6.3036 3.8111 2.5758 2.5758 1.7792 1.7792 1.4786 1.4786 1.4459 0.9698 0.9698 1.0956 1.0956 0.8920 0.8920 0.9576 0.9576 0.8727 0.7935 0.7530 0.3756 0.3756 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20147.84034711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13203028 PAW double counting = 18911.48805996 -18767.02187550 entropy T*S EENTRO = 0.04991406 eigenvalues EBANDS = -2133.51411232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50657377 eV energy without entropy = -383.55648783 energy(sigma->0) = -383.52321179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1721468E-04 (-0.9586217E-07) number of electron 184.0000054 magnetization augmentation part 6.1473623 magnetization Broyden mixing: rms(total) = 0.78380E-04 rms(broyden)= 0.78242E-04 rms(prec ) = 0.88715E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8212 8.7147 6.6863 4.2868 2.7722 2.5356 1.6061 1.6061 1.6039 1.6039 1.6218 0.9706 0.9706 0.2286 0.3756 0.3756 1.1417 1.1417 1.0781 1.0781 0.8951 0.8951 0.9066 0.9066 0.7642 0.7642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20147.84696304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13202620 PAW double counting = 18911.57497823 -18767.10878365 entropy T*S EENTRO = 0.04991197 eigenvalues EBANDS = -2133.50751756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50659099 eV energy without entropy = -383.55650295 energy(sigma->0) = -383.52322831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9695186E-05 (-0.5263847E-07) number of electron 184.0000054 magnetization augmentation part 6.1473623 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13790.95805128 -Hartree energ DENC = -20147.84930527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13199645 PAW double counting = 18911.59101756 -18767.12479765 entropy T*S EENTRO = 0.04991058 eigenvalues EBANDS = -2133.50517922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50660068 eV energy without entropy = -383.55651126 energy(sigma->0) = -383.52323754 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5922 2 -57.4105 3 -57.9775 4 -57.6459 5 -57.5890 6 -58.0290 7 -93.0687 8 -93.5214 9 -93.0509 10 -92.7842 11 -92.7820 12 -93.2015 13 -93.5697 14 -93.1509 15 -92.8316 16 -92.8045 17 -79.3685 18 -79.7092 19 -80.4512 20 -80.2556 21 -79.5043 22 -79.8039 23 -80.4933 24 -80.2785 25 -71.9770 26 -72.2347 27 -72.2592 28 -71.9531 29 -72.1597 30 -72.3412 31 -41.7161 32 -41.6249 33 -43.4083 34 -41.2190 35 -41.1730 36 -41.2790 37 -41.7772 38 -41.8091 39 -41.7443 40 -44.7634 41 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0.366E-04 0.403E-05 0.395E+02 -.329E+01 -.262E+02 -.418E+02 0.524E+01 0.264E+02 0.232E+01 -.198E+01 -.211E+00 0.665E-04 -.265E-04 0.422E-04 0.191E+02 0.563E+02 -.244E+02 -.202E+02 -.591E+02 0.248E+02 0.107E+01 0.285E+01 -.386E+00 0.471E-04 0.622E-04 0.187E-04 -.270E+02 -.581E+02 -.537E+02 0.283E+02 0.649E+02 0.552E+02 -.131E+01 -.684E+01 -.155E+01 -.432E-04 -.198E-03 -.529E-04 -.752E+02 0.564E+02 -.445E+02 0.809E+02 -.605E+02 0.460E+02 -.571E+01 0.408E+01 -.148E+01 -.169E-03 0.122E-03 -.613E-04 -.691E+02 0.115E+02 0.652E+02 0.743E+02 -.995E+01 -.701E+02 -.514E+01 -.152E+01 0.486E+01 0.143E-03 0.727E-04 -.914E-04 -.337E+02 0.832E+02 -.323E+02 0.356E+02 -.886E+02 0.365E+02 -.188E+01 0.543E+01 -.421E+01 0.545E-04 -.943E-04 0.136E-03 ----------------------------------------------------------------------------------------------- 0.423E+02 -.610E+02 -.320E+02 0.000E+00 -.171E-12 0.419E-12 -.423E+02 0.609E+02 0.320E+02 0.594E-03 -.155E-02 0.285E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07756 10.58777 4.57877 0.068085 -0.047384 0.006215 7.63111 7.97468 3.85572 -0.014436 -0.022932 0.003456 3.72454 9.16070 3.10424 -0.005222 -0.003169 -0.000597 19.73042 12.74296 7.60475 0.012490 0.003234 0.013924 16.82888 11.57588 7.63270 0.020310 0.003970 -0.017861 18.23065 15.48137 7.59994 -0.027028 0.002448 -0.026950 7.68998 9.83740 3.95422 0.079538 -0.018347 -0.021351 4.67714 10.74995 3.36632 0.018324 -0.027210 0.041842 10.44154 10.82922 5.09647 -0.028957 -0.140953 0.033231 13.11850 9.53482 5.11457 -0.048015 0.056702 0.003706 10.87337 8.48492 6.96382 -0.030520 0.037301 -0.016297 18.54717 11.45974 6.89492 0.039986 -0.026974 -0.014876 19.66048 14.47215 6.92630 -0.025448 0.050158 0.003487 19.46147 8.40865 6.84232 0.007960 0.016531 -0.002833 17.50551 6.38367 5.77955 0.035539 0.041297 -0.063127 17.35396 7.28584 8.69964 -0.010927 -0.021859 0.114133 8.06086 10.48340 2.47841 -0.003666 0.033695 -0.039280 8.90438 10.23418 5.00621 -0.041237 0.044401 0.008221 5.40701 11.25987 1.94819 -0.048960 0.061988 -0.046128 3.62404 11.96801 3.79249 -0.175440 0.031748 0.041106 18.48500 11.61955 5.24763 -0.055495 -0.033288 0.055775 19.15698 9.97037 7.26411 -0.043814 -0.019827 -0.021276 19.57347 14.24344 5.26778 -0.078748 0.013922 0.024962 21.07618 15.31745 7.16049 0.069910 -0.035074 -0.025289 11.48777 9.57716 5.72908 -0.040845 -0.033716 0.023545 9.98740 9.23242 8.24384 0.094859 0.044105 0.058341 13.78239 11.12544 5.21256 0.121978 0.021133 -0.263872 18.09579 7.36739 7.10729 0.021438 0.005114 -0.040367 18.40416 7.66558 10.01143 -0.024278 0.101180 -0.021848 18.55029 5.12854 5.21303 -0.036016 -0.094621 0.121677 5.72615 10.01546 5.45416 0.002855 0.022516 0.030335 6.31841 11.60533 4.93539 -0.023458 -0.011182 0.007712 7.30688 10.91142 2.01895 0.028449 -0.056082 0.053811 7.47526 7.50827 4.83869 -0.020312 0.010903 0.051314 8.58107 7.58831 3.45734 0.010050 0.015624 -0.030158 6.82681 7.63824 3.18567 -0.021808 -0.028622 -0.034067 2.93049 9.29211 2.35256 0.004737 -0.013112 0.007969 3.25556 8.81261 4.03834 -0.001546 -0.001911 -0.011419 4.39157 8.35975 2.75126 -0.011559 -0.004585 -0.002227 4.84954 11.73540 1.31099 0.024913 -0.015090 0.007937 2.76467 11.71723 4.17106 0.130560 0.032666 -0.064665 10.93404 11.23361 3.75735 0.049350 0.030073 -0.101675 10.40026 11.99956 6.01070 -0.021879 0.083057 0.066384 13.82842 8.47918 5.89257 0.047336 -0.053729 0.051592 13.17437 9.18969 3.66472 0.009205 0.006273 -0.045358 9.93109 7.50501 6.35470 -0.007072 -0.021249 -0.016880 12.05727 7.79662 7.54902 -0.002961 0.007871 0.014576 9.04075 9.56225 8.07491 -0.054357 -0.012386 -0.035873 10.46058 9.85248 8.89996 -0.006612 -0.042557 -0.031310 14.46466 11.42954 4.51750 -0.079064 -0.057364 0.044879 13.96316 11.57772 6.10100 -0.003003 0.041524 0.192682 19.61491 12.77067 8.70140 -0.007928 0.024014 0.016257 20.75506 12.37742 7.41295 -0.006434 -0.036035 -0.011142 18.84681 12.46625 4.91271 0.025076 0.013616 0.016037 16.81907 11.38638 8.71684 0.045192 -0.010599 -0.011131 16.16720 10.83573 7.15795 0.009490 -0.029040 -0.012785 16.38935 12.57058 7.46266 0.011636 0.029854 -0.015172 18.20582 16.49121 7.16019 0.001705 -0.018583 0.012903 18.29594 15.59098 8.69583 0.022141 -0.006701 -0.058317 17.26530 15.00054 7.37990 0.004779 0.000035 -0.007397 19.78477 15.00149 4.69958 0.006789 -0.012035 0.012596 21.09442 16.00360 7.84239 -0.013227 0.042427 0.058834 19.80261 8.30595 5.38837 0.006198 0.010304 0.033095 20.63715 7.99343 7.66539 -0.040711 0.010619 -0.023178 16.25092 5.74937 6.26874 -0.029706 -0.013674 0.029179 17.26142 7.23698 4.58233 0.002302 0.015390 0.017097 16.22644 8.26319 8.79949 0.022438 -0.028216 -0.007773 16.85010 5.88926 8.87306 0.018931 0.041962 -0.009214 18.60154 8.64327 10.22099 -0.018739 -0.081328 -0.010163 19.22089 7.09223 10.20796 0.003446 -0.014147 -0.005925 19.28155 5.34512 4.54258 0.054024 0.011879 -0.047364 18.83005 4.36010 5.82218 -0.022588 0.074050 -0.063666 ----------------------------------------------------------------------------------- total drift: 0.018277 -0.026699 -0.004647 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5066006802 eV energy without entropy= -383.5565112587 energy(sigma->0) = -383.52323754 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.178 2 0.672 1.506 0.017 2.196 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.503 0.017 2.192 6 0.671 1.502 0.017 2.190 7 0.667 0.959 0.333 1.959 8 0.673 0.961 0.320 1.953 9 0.678 0.964 0.267 1.909 10 0.679 0.986 0.240 1.905 11 0.679 0.980 0.234 1.894 12 0.665 0.956 0.332 1.953 13 0.672 0.959 0.318 1.949 14 0.673 0.963 0.273 1.909 15 0.679 0.982 0.236 1.896 16 0.679 0.978 0.236 1.893 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.949 0.010 4.202 22 1.235 2.975 0.005 4.214 23 1.242 2.952 0.010 4.203 24 1.245 2.946 0.010 4.201 25 0.974 2.194 0.006 3.173 26 0.964 2.232 0.014 3.210 27 0.964 2.237 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.962 2.237 0.014 3.213 30 0.964 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 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 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.154 44 0.152 0.001 0.000 0.153 45 0.152 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 0.164 51 0.162 0.004 0.000 0.166 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 0.155 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 0.163 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 0.162 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 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.76 3.03 91.89 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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): 685.266 User time (sec): 617.065 System time (sec): 68.202 Elapsed time (sec): 687.262 Maximum memory used (kb): 1292228. Average memory used (kb): N/A Minor page faults: 373639 Major page faults: 0 Voluntary context switches: 12594