vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:05:56 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.455- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.713 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.425 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.478- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.202504870 0.529181400 0.305678750 0.254477080 0.399020230 0.256811890 0.124277920 0.457974810 0.206922640 0.657682730 0.636628520 0.507018070 0.561085130 0.578933990 0.508155020 0.607743540 0.773741280 0.506884150 0.256436340 0.492197190 0.263828390 0.155810040 0.537684230 0.224676050 0.347901630 0.541408580 0.339873050 0.437097020 0.476938170 0.340695600 0.362267290 0.424277930 0.464316440 0.618186480 0.572814830 0.459098960 0.655331630 0.723280190 0.462160910 0.648505970 0.420187530 0.455489120 0.583599270 0.318781780 0.385102560 0.578514190 0.364685950 0.580079540 0.269066670 0.525404610 0.166070000 0.296417530 0.512457910 0.334829430 0.180312880 0.563479900 0.130387750 0.120462540 0.598848890 0.251559710 0.615929600 0.581062490 0.349455750 0.637891580 0.498028810 0.483386170 0.651019000 0.712529680 0.351701660 0.702933850 0.764637040 0.477837020 0.382654790 0.478484750 0.381520940 0.333146660 0.462116270 0.549734250 0.459070850 0.556667400 0.346853950 0.603161670 0.367984600 0.473616170 0.613702570 0.383445010 0.667062350 0.618657880 0.256081560 0.347834090 0.190898100 0.500576720 0.364157890 0.210335120 0.580008650 0.329859610 0.243502460 0.545407110 0.135330890 0.249324910 0.376062130 0.322682350 0.286204800 0.380017440 0.230025960 0.227706540 0.381913340 0.212115450 0.097757840 0.464136290 0.156871240 0.108745250 0.440205050 0.269100050 0.146689040 0.418164530 0.183296800 0.161834380 0.586595670 0.087174170 0.092090880 0.586481150 0.277642500 0.364292090 0.561366100 0.249992280 0.346768170 0.600246820 0.400958340 0.461095440 0.424525690 0.393288140 0.439192070 0.459624090 0.243892560 0.330777720 0.375124350 0.424065440 0.401726980 0.390050530 0.503633900 0.301520340 0.478583020 0.538799500 0.349155690 0.492482690 0.593745220 0.481914650 0.571594630 0.300858360 0.464894740 0.578818240 0.406834350 0.653548160 0.638176660 0.580112750 0.691741510 0.617830680 0.494574960 0.628225180 0.623444940 0.327637360 0.561259370 0.568970940 0.580275820 0.539007960 0.541995490 0.476360420 0.546664200 0.628902810 0.497313080 0.606992230 0.824159600 0.477505420 0.609803110 0.779250010 0.579822260 0.575675230 0.749559000 0.491682880 0.659051980 0.749920520 0.313749620 0.703290550 0.799678960 0.522452520 0.660048800 0.415111840 0.358744320 0.687686680 0.399788330 0.510277940 0.541844580 0.286762890 0.417967590 0.575452670 0.361636620 0.305504810 0.541314570 0.414076140 0.586285100 0.561292650 0.295268660 0.591805000 0.620290390 0.432030440 0.682003700 0.640726370 0.354330070 0.680148470 0.643277910 0.267143640 0.303559600 0.628207390 0.218314940 0.389059130 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) 0.20250487 0.52918140 0.30567875 0.25447708 0.39902023 0.25681189 0.12427792 0.45797481 0.20692264 0.65768273 0.63662852 0.50701807 0.56108513 0.57893399 0.50815502 0.60774354 0.77374128 0.50688415 0.25643634 0.49219719 0.26382839 0.15581004 0.53768423 0.22467605 0.34790163 0.54140858 0.33987305 0.43709702 0.47693817 0.34069560 0.36226729 0.42427793 0.46431644 0.61818648 0.57281483 0.45909896 0.65533163 0.72328019 0.46216091 0.64850597 0.42018753 0.45548912 0.58359927 0.31878178 0.38510256 0.57851419 0.36468595 0.58007954 0.26906667 0.52540461 0.16607000 0.29641753 0.51245791 0.33482943 0.18031288 0.56347990 0.13038775 0.12046254 0.59884889 0.25155971 0.61592960 0.58106249 0.34945575 0.63789158 0.49802881 0.48338617 0.65101900 0.71252968 0.35170166 0.70293385 0.76463704 0.47783702 0.38265479 0.47848475 0.38152094 0.33314666 0.46211627 0.54973425 0.45907085 0.55666740 0.34685395 0.60316167 0.36798460 0.47361617 0.61370257 0.38344501 0.66706235 0.61865788 0.25608156 0.34783409 0.19089810 0.50057672 0.36415789 0.21033512 0.58000865 0.32985961 0.24350246 0.54540711 0.13533089 0.24932491 0.37606213 0.32268235 0.28620480 0.38001744 0.23002596 0.22770654 0.38191334 0.21211545 0.09775784 0.46413629 0.15687124 0.10874525 0.44020505 0.26910005 0.14668904 0.41816453 0.18329680 0.16183438 0.58659567 0.08717417 0.09209088 0.58648115 0.27764250 0.36429209 0.56136610 0.24999228 0.34676817 0.60024682 0.40095834 0.46109544 0.42452569 0.39328814 0.43919207 0.45962409 0.24389256 0.33077772 0.37512435 0.42406544 0.40172698 0.39005053 0.50363390 0.30152034 0.47858302 0.53879950 0.34915569 0.49248269 0.59374522 0.48191465 0.57159463 0.30085836 0.46489474 0.57881824 0.40683435 0.65354816 0.63817666 0.58011275 0.69174151 0.61783068 0.49457496 0.62822518 0.62344494 0.32763736 0.56125937 0.56897094 0.58027582 0.53900796 0.54199549 0.47636042 0.54666420 0.62890281 0.49731308 0.60699223 0.82415960 0.47750542 0.60980311 0.77925001 0.57982226 0.57567523 0.74955900 0.49168288 0.65905198 0.74992052 0.31374962 0.70329055 0.79967896 0.52245252 0.66004880 0.41511184 0.35874432 0.68768668 0.39978833 0.51027794 0.54184458 0.28676289 0.41796759 0.57545267 0.36163662 0.30550481 0.54131457 0.41407614 0.58628510 0.56129265 0.29526866 0.59180500 0.62029039 0.43203044 0.68200370 0.64072637 0.35433007 0.68014847 0.64327791 0.26714364 0.30355960 0.62820739 0.21831494 0.38905913 position of ions in cartesian coordinates (Angst): 6.07514610 10.58362800 4.58518125 7.63431240 7.98040460 3.85217835 3.72833760 9.15949620 3.10383960 19.73048190 12.73257040 7.60527105 16.83255390 11.57867980 7.62232530 18.23230620 15.47482560 7.60326225 7.69309020 9.84394380 3.95742585 4.67430120 10.75368460 3.37014075 10.43704890 10.82817160 5.09809575 13.11291060 9.53876340 5.11043400 10.86801870 8.48555860 6.96474660 18.54559440 11.45629660 6.88648440 19.65994890 14.46560380 6.93241365 19.45517910 8.40375060 6.83233680 17.50797810 6.37563560 5.77653840 17.35542570 7.29371900 8.70119310 8.07200010 10.50809220 2.49105000 8.89252590 10.24915820 5.02244145 5.40938640 11.26959800 1.95581625 3.61387620 11.97697780 3.77339565 18.47788800 11.62124980 5.24183625 19.13674740 9.96057620 7.25079255 19.53057000 14.25059360 5.27552490 21.08801550 15.29274080 7.16755530 11.47964370 9.56969500 5.72281410 9.99439980 9.24232540 8.24601375 13.77212550 11.13334800 5.20280925 18.09485010 7.35969200 7.10424255 18.41107710 7.66890020 10.00593525 18.55973640 5.12163120 5.21751135 5.72694300 10.01153440 5.46236835 6.31005360 11.60017300 4.94789415 7.30507380 10.90814220 2.02996335 7.47974730 7.52124260 4.84023525 8.58614400 7.60034880 3.45038940 6.83119620 7.63826680 3.18173175 2.93273520 9.28272580 2.35306860 3.26235750 8.80410100 4.03650075 4.40067120 8.36329060 2.74945200 4.85503140 11.73191340 1.30761255 2.76272640 11.72962300 4.16463750 10.92876270 11.22732200 3.74988420 10.40304510 12.00493640 6.01437510 13.83286320 8.49051380 5.89932210 13.17576210 9.19248180 3.65838840 9.92333160 7.50248700 6.36098160 12.05180940 7.80101060 7.55450850 9.04561020 9.57166040 8.08199250 10.47467070 9.84965380 8.90617830 14.45743950 11.43189260 4.51287540 13.94684220 11.57636480 6.10251525 19.60644480 12.76353320 8.70169125 20.75224530 12.35661360 7.41862440 18.84675540 12.46889880 4.91456040 16.83778110 11.37941880 8.70413730 16.17023880 10.83990980 7.14540630 16.39992600 12.57805620 7.45969620 18.20976690 16.48319200 7.16258130 18.29409330 15.58500020 8.69733390 17.27025690 14.99118000 7.37524320 19.77155940 14.99841040 4.70624430 21.09871650 15.99357920 7.83678780 19.80146400 8.30223680 5.38116480 20.63060040 7.99576660 7.65416910 16.25533740 5.73525780 6.26951385 17.26358010 7.23273240 4.58257215 16.23943710 8.28152280 8.79427650 16.83877950 5.90537320 8.87707500 18.60871170 8.64060880 10.23005550 19.22179110 7.08660140 10.20222705 19.29833730 5.34287280 4.55339400 18.84622170 4.36629880 5.83588695 -------------------------------------------------------------------------------------------------------- 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 2377 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447236E+04 (-0.4419384E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -19320.09239238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72493057 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02425745 eigenvalues EBANDS = -1103.71550809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.23602099 eV energy without entropy = 1447.21176354 energy(sigma->0) = 1447.22793517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223078E+04 (-0.1145917E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -19320.09239238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72493057 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03567511 eigenvalues EBANDS = -2326.80448412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.15846262 eV energy without entropy = 224.12278751 energy(sigma->0) = 224.14657092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872466E+03 (-0.5838115E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -19320.09239238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72493057 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03451204 eigenvalues EBANDS = -2914.04996112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08817746 eV energy without entropy = -363.12268949 energy(sigma->0) = -363.09968147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042968E+02 (-0.7015404E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -19320.09239238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72493057 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03922471 eigenvalues EBANDS = -2984.48435748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51786114 eV energy without entropy = -433.55708585 energy(sigma->0) = -433.53093604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572050E+01 (-0.1569552E+01) number of electron 184.0000065 magnetization augmentation part 8.2864339 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01 rms(prec ) = 0.44211E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -19320.09239238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72493057 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03943184 eigenvalues EBANDS = -2986.05661450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08991103 eV energy without entropy = -435.12934287 energy(sigma->0) = -435.10305497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598729E+02 (-0.1480688E+02) number of electron 184.0000049 magnetization augmentation part 6.3924337 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -19748.90717797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04023572 PAW double counting = 10121.34631736 -9975.85494197 entropy T*S EENTRO = 0.04844672 eigenvalues EBANDS = -2531.46198979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10262307 eV energy without entropy = -389.15106980 energy(sigma->0) = -389.11877198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3473324E+01 (-0.1354920E+01) number of electron 184.0000046 magnetization augmentation part 6.0997637 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 1.2881 1.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -19891.74721037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26047576 PAW double counting = 15014.15433033 -14869.38322350 entropy T*S EENTRO = 0.02798082 eigenvalues EBANDS = -2392.62813846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62929858 eV energy without entropy = -385.65727940 energy(sigma->0) = -385.63862552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478562E+01 (-0.2097218E+00) number of electron 184.0000047 magnetization augmentation part 6.1964295 magnetization Broyden mixing: rms(total) = 0.43274E+00 rms(broyden)= 0.43266E+00 rms(prec ) = 0.45235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 2.2740 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -19964.88939041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25034851 PAW double counting = 17229.66665026 -17085.10535589 entropy T*S EENTRO = 0.04088299 eigenvalues EBANDS = -2321.80035912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15073681 eV energy without entropy = -384.19161980 energy(sigma->0) = -384.16436447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5420980E+00 (-0.1727881E+00) number of electron 184.0000047 magnetization augmentation part 6.1676534 magnetization Broyden mixing: rms(total) = 0.13902E+00 rms(broyden)= 0.13885E+00 rms(prec ) = 0.15774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 2.2889 1.0825 0.9242 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20047.73914357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45985299 PAW double counting = 18915.61797032 -18771.36600718 entropy T*S EENTRO = 0.02510403 eigenvalues EBANDS = -2242.29290219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60863877 eV energy without entropy = -383.63374279 energy(sigma->0) = -383.61700677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6525136E-01 (-0.3513387E-01) number of electron 184.0000047 magnetization augmentation part 6.1600905 magnetization Broyden mixing: rms(total) = 0.10489E+00 rms(broyden)= 0.10470E+00 rms(prec ) = 0.12174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 2.3096 1.0898 1.0302 0.7561 0.7561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20063.74854349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87142455 PAW double counting = 18973.35181023 -18829.06886261 entropy T*S EENTRO = 0.03207766 eigenvalues EBANDS = -2226.66778060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54338741 eV energy without entropy = -383.57546506 energy(sigma->0) = -383.55407996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2719577E-01 (-0.2265187E-01) number of electron 184.0000047 magnetization augmentation part 6.1553697 magnetization Broyden mixing: rms(total) = 0.97840E-01 rms(broyden)= 0.97647E-01 rms(prec ) = 0.11535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 2.2487 1.3258 1.0937 1.0937 0.9108 0.3842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20072.90598664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08465719 PAW double counting = 18999.05920313 -18854.75254299 entropy T*S EENTRO = 0.04062622 eigenvalues EBANDS = -2217.72863539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51619164 eV energy without entropy = -383.55681786 energy(sigma->0) = -383.52973371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2384989E-01 (-0.2431981E-01) number of electron 184.0000047 magnetization augmentation part 6.1590097 magnetization Broyden mixing: rms(total) = 0.86705E-01 rms(broyden)= 0.86441E-01 rms(prec ) = 0.10010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1304 2.0719 1.8759 1.0621 1.0621 0.7531 0.7531 0.3345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20087.59478478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31113321 PAW double counting = 18981.74056265 -18837.37580106 entropy T*S EENTRO = 0.04490114 eigenvalues EBANDS = -2203.30483976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49234175 eV energy without entropy = -383.53724289 energy(sigma->0) = -383.50730879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1450291E-01 (-0.1657042E-01) number of electron 184.0000047 magnetization augmentation part 6.1539766 magnetization Broyden mixing: rms(total) = 0.73149E-01 rms(broyden)= 0.72881E-01 rms(prec ) = 0.86106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1075 2.1294 2.1294 1.0964 1.0964 0.7677 0.7677 0.4367 0.4367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20097.78100127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49968265 PAW double counting = 18972.36719877 -18827.97857721 entropy T*S EENTRO = 0.04597118 eigenvalues EBANDS = -2193.31759981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47783883 eV energy without entropy = -383.52381002 energy(sigma->0) = -383.49316256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1323190E-01 (-0.3841769E-02) number of electron 184.0000047 magnetization augmentation part 6.1526399 magnetization Broyden mixing: rms(total) = 0.40640E-01 rms(broyden)= 0.40429E-01 rms(prec ) = 0.50793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2032 2.5734 2.5734 1.0980 1.0980 0.9333 0.9333 0.8430 0.3882 0.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20109.40037100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69336939 PAW double counting = 18966.49468750 -18822.08035644 entropy T*S EENTRO = 0.04392199 eigenvalues EBANDS = -2181.90234521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46460693 eV energy without entropy = -383.50852892 energy(sigma->0) = -383.47924759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2579326E-02 (-0.1657951E-02) number of electron 184.0000047 magnetization augmentation part 6.1502162 magnetization Broyden mixing: rms(total) = 0.27864E-01 rms(broyden)= 0.27739E-01 rms(prec ) = 0.35017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2194 2.9888 2.5836 1.1323 1.1323 1.0931 0.9300 0.9300 0.5933 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20126.81479397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94584410 PAW double counting = 18944.03034707 -18799.58100527 entropy T*S EENTRO = 0.04492454 eigenvalues EBANDS = -2164.77383092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46202761 eV energy without entropy = -383.50695214 energy(sigma->0) = -383.47700245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5221002E-02 (-0.9634919E-03) number of electron 184.0000047 magnetization augmentation part 6.1490854 magnetization Broyden mixing: rms(total) = 0.20635E-01 rms(broyden)= 0.20584E-01 rms(prec ) = 0.25999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2321 3.4024 2.5231 1.1816 1.1816 0.9865 0.9865 0.8927 0.8927 0.7087 0.3989 0.3989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20135.81779944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04923439 PAW double counting = 18928.74577682 -18784.28774955 entropy T*S EENTRO = 0.04660230 eigenvalues EBANDS = -2155.88979997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46724861 eV energy without entropy = -383.51385091 energy(sigma->0) = -383.48278271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7173947E-02 (-0.2734364E-03) number of electron 184.0000047 magnetization augmentation part 6.1485258 magnetization Broyden mixing: rms(total) = 0.16215E-01 rms(broyden)= 0.16166E-01 rms(prec ) = 0.20185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 3.6839 2.5095 1.2902 1.2902 1.0182 1.0182 1.1443 0.8178 0.8178 0.5857 0.4041 0.4041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20142.18881283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09644354 PAW double counting = 18915.65595502 -18771.19182775 entropy T*S EENTRO = 0.04863481 eigenvalues EBANDS = -2149.58130219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47442255 eV energy without entropy = -383.52305736 energy(sigma->0) = -383.49063416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.9400020E-02 (-0.3327072E-03) number of electron 184.0000047 magnetization augmentation part 6.1475344 magnetization Broyden mixing: rms(total) = 0.15387E-01 rms(broyden)= 0.15347E-01 rms(prec ) = 0.18150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 3.8015 2.5315 1.4789 1.4789 1.0517 1.0517 0.9942 0.9942 0.8101 0.8101 0.5937 0.4026 0.4026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20148.19854309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13389801 PAW double counting = 18908.97735592 -18764.51305745 entropy T*S EENTRO = 0.05091348 eigenvalues EBANDS = -2143.62087630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48382257 eV energy without entropy = -383.53473605 energy(sigma->0) = -383.50079373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6442994E-02 (-0.3601471E-03) number of electron 184.0000047 magnetization augmentation part 6.1482890 magnetization Broyden mixing: rms(total) = 0.12347E-01 rms(broyden)= 0.12309E-01 rms(prec ) = 0.13868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2616 4.1249 2.5537 2.0264 1.3245 1.0370 1.0370 1.0205 1.0205 0.7968 0.7968 0.4031 0.4031 0.5588 0.5588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20150.71638778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13562484 PAW double counting = 18908.54051379 -18764.07509887 entropy T*S EENTRO = 0.04971700 eigenvalues EBANDS = -2141.11112141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49026557 eV energy without entropy = -383.53998257 energy(sigma->0) = -383.50683790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3880698E-02 (-0.9913093E-04) number of electron 184.0000047 magnetization augmentation part 6.1481753 magnetization Broyden mixing: rms(total) = 0.13159E-01 rms(broyden)= 0.13154E-01 rms(prec ) = 0.14351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 4.6603 2.5548 2.1280 0.9823 0.9823 1.1993 1.0790 1.0790 0.7953 0.7953 0.8227 0.8227 0.5441 0.4030 0.4030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20152.94456946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14671297 PAW double counting = 18908.61108099 -18764.14534654 entropy T*S EENTRO = 0.04967988 eigenvalues EBANDS = -2138.89819095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49414627 eV energy without entropy = -383.54382615 energy(sigma->0) = -383.51070623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2166707E-02 (-0.1536432E-03) number of electron 184.0000047 magnetization augmentation part 6.1482663 magnetization Broyden mixing: rms(total) = 0.13751E-01 rms(broyden)= 0.13731E-01 rms(prec ) = 0.15596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 5.1151 2.8418 2.4226 1.3683 1.1861 1.1861 1.1240 1.1240 0.7128 0.7128 0.8102 0.8102 0.6650 0.6650 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20154.47386213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15623850 PAW double counting = 18907.25635851 -18762.78940473 entropy T*S EENTRO = 0.05058400 eigenvalues EBANDS = -2137.38271398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49631297 eV energy without entropy = -383.54689698 energy(sigma->0) = -383.51317431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6564409E-02 (-0.1788311E-03) number of electron 184.0000047 magnetization augmentation part 6.1477752 magnetization Broyden mixing: rms(total) = 0.78533E-02 rms(broyden)= 0.78135E-02 rms(prec ) = 0.86545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 5.7008 2.7497 2.4419 1.3676 1.2977 1.2977 0.9789 0.9789 0.9834 0.9834 0.7576 0.7576 0.4029 0.4029 0.5910 0.6139 0.6139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20156.11233639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15486212 PAW double counting = 18913.62100588 -18769.15487946 entropy T*S EENTRO = 0.04956728 eigenvalues EBANDS = -2135.74758366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50287738 eV energy without entropy = -383.55244467 energy(sigma->0) = -383.51939981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1862350E-02 (-0.1737641E-04) number of electron 184.0000047 magnetization augmentation part 6.1477321 magnetization Broyden mixing: rms(total) = 0.43141E-02 rms(broyden)= 0.43088E-02 rms(prec ) = 0.49249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 6.4141 3.0530 2.3900 1.2731 1.2731 1.3692 1.1079 1.1079 1.0985 1.0985 0.6726 0.6726 0.6889 0.6889 0.4029 0.4029 0.6519 0.6519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20156.71849251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15580843 PAW double counting = 18913.47550971 -18769.00833111 entropy T*S EENTRO = 0.04978565 eigenvalues EBANDS = -2135.14550676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50473973 eV energy without entropy = -383.55452538 energy(sigma->0) = -383.52133495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3090099E-02 (-0.1504051E-04) number of electron 184.0000047 magnetization augmentation part 6.1476857 magnetization Broyden mixing: rms(total) = 0.33142E-02 rms(broyden)= 0.33131E-02 rms(prec ) = 0.37424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 6.7104 3.0539 2.0306 2.0306 1.5539 1.5539 1.1570 1.1570 0.9771 0.9771 0.7167 0.7167 0.9350 0.4029 0.4029 0.7321 0.6127 0.6207 0.6207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20157.44361443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15258124 PAW double counting = 18914.02640140 -18769.55853422 entropy T*S EENTRO = 0.04986064 eigenvalues EBANDS = -2134.42101131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50782983 eV energy without entropy = -383.55769048 energy(sigma->0) = -383.52445005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2424550E-02 (-0.3385396E-04) number of electron 184.0000047 magnetization augmentation part 6.1479184 magnetization Broyden mixing: rms(total) = 0.37672E-02 rms(broyden)= 0.37484E-02 rms(prec ) = 0.42287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 7.2577 3.4482 2.3977 2.3977 1.3719 1.3719 1.0477 1.0477 1.1330 1.1330 0.9727 0.6935 0.6935 0.7962 0.7962 0.6766 0.6766 0.4029 0.4029 0.6142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20157.71264914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14863770 PAW double counting = 18914.24547134 -18769.77648668 entropy T*S EENTRO = 0.05025069 eigenvalues EBANDS = -2134.15196514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51025438 eV energy without entropy = -383.56050507 energy(sigma->0) = -383.52700461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1482116E-02 (-0.9701212E-05) number of electron 184.0000047 magnetization augmentation part 6.1477740 magnetization Broyden mixing: rms(total) = 0.27761E-02 rms(broyden)= 0.27745E-02 rms(prec ) = 0.30246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 7.5037 3.5688 2.3725 2.3725 1.3887 1.3887 1.4739 1.0488 1.0488 1.0794 1.0794 0.7025 0.7025 0.8177 0.8177 0.4029 0.4029 0.6632 0.6632 0.6277 0.6277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20157.92320418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14642344 PAW double counting = 18915.34641892 -18770.87774520 entropy T*S EENTRO = 0.05019091 eigenvalues EBANDS = -2133.94030725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51173650 eV energy without entropy = -383.56192741 energy(sigma->0) = -383.52846680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5758651E-03 (-0.6035661E-05) number of electron 184.0000047 magnetization augmentation part 6.1476446 magnetization Broyden mixing: rms(total) = 0.96786E-03 rms(broyden)= 0.96037E-03 rms(prec ) = 0.11047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 7.6469 3.9224 2.3527 2.3527 1.7889 1.2583 1.2583 1.1583 1.1583 1.1187 1.1187 0.9296 0.9296 0.7080 0.7080 0.4029 0.4029 0.6501 0.6501 0.7124 0.7124 0.6207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20158.00420434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14588987 PAW double counting = 18915.41797740 -18770.94946852 entropy T*S EENTRO = 0.05003042 eigenvalues EBANDS = -2133.85902404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51231236 eV energy without entropy = -383.56234279 energy(sigma->0) = -383.52898917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.4726024E-03 (-0.2021000E-05) number of electron 184.0000047 magnetization augmentation part 6.1476807 magnetization Broyden mixing: rms(total) = 0.82160E-03 rms(broyden)= 0.82058E-03 rms(prec ) = 0.92992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 8.0224 4.5003 2.4479 2.4479 1.4824 1.4824 1.3712 1.3712 1.1929 1.1929 0.7064 0.7064 0.9243 0.9243 1.0330 1.0330 0.4029 0.4029 0.6529 0.6529 0.7002 0.7002 0.6239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20158.03681044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14488021 PAW double counting = 18915.68539169 -18771.21696482 entropy T*S EENTRO = 0.05001231 eigenvalues EBANDS = -2133.82578078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51278496 eV energy without entropy = -383.56279728 energy(sigma->0) = -383.52945574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3622738E-03 (-0.1532936E-05) number of electron 184.0000047 magnetization augmentation part 6.1476680 magnetization Broyden mixing: rms(total) = 0.57191E-03 rms(broyden)= 0.56906E-03 rms(prec ) = 0.64849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 8.1802 4.8716 2.5333 2.5333 1.6482 1.6482 1.4784 1.4784 0.9901 0.9901 1.0756 1.0756 0.9695 0.9695 0.7072 0.7072 0.4029 0.4029 0.8497 0.7636 0.7636 0.6215 0.6551 0.6551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20158.08700824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14437928 PAW double counting = 18915.70218053 -18771.23394110 entropy T*S EENTRO = 0.04998218 eigenvalues EBANDS = -2133.77522675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51314724 eV energy without entropy = -383.56312942 energy(sigma->0) = -383.52980796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1847317E-03 (-0.5676808E-06) number of electron 184.0000047 magnetization augmentation part 6.1476437 magnetization Broyden mixing: rms(total) = 0.47338E-03 rms(broyden)= 0.47304E-03 rms(prec ) = 0.51797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 8.3539 5.1431 2.6445 2.6445 1.8881 1.8881 1.4761 1.4761 1.1667 1.1667 1.1023 1.1023 0.7068 0.7068 0.9494 0.9494 0.4029 0.4029 0.8607 0.8607 0.6546 0.6546 0.7093 0.7093 0.6205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20158.10734497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14427226 PAW double counting = 18915.50638337 -18771.03819633 entropy T*S EENTRO = 0.05000388 eigenvalues EBANDS = -2133.75493703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51333197 eV energy without entropy = -383.56333585 energy(sigma->0) = -383.52999993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9550308E-04 (-0.5465875E-06) number of electron 184.0000047 magnetization augmentation part 6.1476059 magnetization Broyden mixing: rms(total) = 0.44838E-03 rms(broyden)= 0.44825E-03 rms(prec ) = 0.48949E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5845 8.4423 5.5676 2.7232 2.7232 2.0907 2.0907 1.4315 1.4315 1.0422 1.0422 1.0938 1.0938 1.0430 1.0430 0.7069 0.7069 0.9187 0.9187 0.8855 0.4029 0.4029 0.7337 0.7337 0.6218 0.6537 0.6537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20158.12696305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14433996 PAW double counting = 18915.38619519 -18770.91800473 entropy T*S EENTRO = 0.05000736 eigenvalues EBANDS = -2133.73548904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51342747 eV energy without entropy = -383.56343483 energy(sigma->0) = -383.53009659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4595517E-04 (-0.1165827E-06) number of electron 184.0000047 magnetization augmentation part 6.1476112 magnetization Broyden mixing: rms(total) = 0.28600E-03 rms(broyden)= 0.28579E-03 rms(prec ) = 0.30936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6017 8.5836 5.8789 3.1321 2.5412 1.9382 1.9382 1.5407 1.5407 1.1190 1.1190 1.2466 1.2466 1.0860 1.0860 0.7069 0.7069 0.9392 0.9392 0.9525 0.4029 0.4029 0.6540 0.6540 0.8078 0.7302 0.7302 0.6211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20158.13218892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14423376 PAW double counting = 18915.30840856 -18770.84022568 entropy T*S EENTRO = 0.05000530 eigenvalues EBANDS = -2133.73019331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51347343 eV energy without entropy = -383.56347873 energy(sigma->0) = -383.53014186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2631143E-04 (-0.1572909E-06) number of electron 184.0000047 magnetization augmentation part 6.1476470 magnetization Broyden mixing: rms(total) = 0.13609E-03 rms(broyden)= 0.13546E-03 rms(prec ) = 0.15290E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 8.5925 5.9964 3.1307 2.5370 1.9808 1.9808 1.5072 1.5072 1.0714 1.0714 1.3486 1.2413 1.2413 0.7068 0.7068 0.9659 0.9659 0.9424 0.9424 0.8510 0.8510 0.4029 0.4029 0.6536 0.6536 0.7243 0.7243 0.6213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20158.13844626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14414145 PAW double counting = 18915.21335937 -18770.74514005 entropy T*S EENTRO = 0.05000388 eigenvalues EBANDS = -2133.72390498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51349974 eV energy without entropy = -383.56350362 energy(sigma->0) = -383.53016770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1582368E-04 (-0.5299350E-07) number of electron 184.0000047 magnetization augmentation part 6.1476461 magnetization Broyden mixing: rms(total) = 0.10360E-03 rms(broyden)= 0.10335E-03 rms(prec ) = 0.11717E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6237 8.6537 6.2575 3.6330 2.4933 2.1496 2.1496 1.7841 1.4053 1.4053 1.1485 1.1485 1.2252 1.2252 1.1814 0.7068 0.7068 0.9319 0.9319 1.0011 1.0011 0.9551 0.4029 0.4029 0.6538 0.6538 0.7919 0.7327 0.7327 0.6212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20158.14028983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14419655 PAW double counting = 18915.19134087 -18770.72311675 entropy T*S EENTRO = 0.05001029 eigenvalues EBANDS = -2133.72214355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51351556 eV energy without entropy = -383.56352586 energy(sigma->0) = -383.53018566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1840481E-04 (-0.8107277E-07) number of electron 184.0000047 magnetization augmentation part 6.1476445 magnetization Broyden mixing: rms(total) = 0.15385E-03 rms(broyden)= 0.15365E-03 rms(prec ) = 0.16986E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6257 8.7608 6.4202 3.7631 2.5859 2.4201 2.4201 1.5287 1.5287 1.1018 1.1018 1.2415 1.2415 1.2265 1.2265 0.7068 0.7068 0.9722 0.9722 1.0800 0.8738 0.8738 0.9870 0.4029 0.4029 0.6538 0.6538 0.8481 0.7238 0.7238 0.6212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20158.14681379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14425672 PAW double counting = 18915.16357329 -18770.69533299 entropy T*S EENTRO = 0.05001915 eigenvalues EBANDS = -2133.71572320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51353397 eV energy without entropy = -383.56355312 energy(sigma->0) = -383.53020702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6248554E-05 (-0.2898000E-07) number of electron 184.0000047 magnetization augmentation part 6.1476445 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.44478125 -Hartree energ DENC = -20158.14919266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14424195 PAW double counting = 18915.17752558 -18770.70928949 entropy T*S EENTRO = 0.05001590 eigenvalues EBANDS = -2133.71332836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51354022 eV energy without entropy = -383.56355612 energy(sigma->0) = -383.53021219 -------------------------------------------------------------------------------------------------------- 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 -57.5924 2 -57.4343 3 -57.9722 4 -57.6508 5 -57.5627 6 -58.0245 7 -93.0775 8 -93.5289 9 -93.0591 10 -92.7928 11 -92.7833 12 -93.1727 13 -93.5776 14 -93.1372 15 -92.8339 16 -92.7992 17 -79.3775 18 -79.7187 19 -80.4374 20 -80.2495 21 -79.4967 22 -79.8078 23 -80.5031 24 -80.3016 25 -71.9825 26 -72.2373 27 -72.2530 28 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0.583E+02 0.318E+02 0.161E-03 0.207E-04 -.225E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07515 10.58363 4.58518 -0.001712 0.001791 -0.008558 7.63431 7.98040 3.85218 0.005118 -0.002889 0.001419 3.72834 9.15950 3.10384 0.000141 -0.005773 -0.000398 19.73048 12.73257 7.60527 -0.003742 0.008261 0.005485 16.83255 11.57868 7.62233 -0.001405 0.000963 -0.003640 18.23231 15.47483 7.60326 -0.001746 -0.008354 0.001623 7.69309 9.84394 3.95743 0.004798 0.007841 0.003673 4.67430 10.75368 3.37014 -0.002878 0.002240 0.000598 10.43705 10.82817 5.09810 0.003749 -0.005054 0.003167 13.11291 9.53876 5.11043 0.000222 -0.001657 0.000145 10.86802 8.48556 6.96475 0.001885 0.006710 -0.002561 18.54559 11.45630 6.88648 0.001543 -0.010640 0.006449 19.65995 14.46560 6.93241 -0.016532 -0.005635 -0.003810 19.45518 8.40375 6.83234 0.004450 -0.003251 0.002002 17.50798 6.37564 5.77654 0.006480 0.002699 -0.001895 17.35543 7.29372 8.70119 -0.002812 -0.001766 0.007746 8.07200 10.50809 2.49105 -0.001488 -0.014613 0.006133 8.89253 10.24916 5.02244 -0.002488 -0.009690 -0.013098 5.40939 11.26960 1.95582 0.005337 -0.007330 0.000192 3.61388 11.97698 3.77340 0.017399 -0.005207 0.001550 18.47789 11.62125 5.24184 0.008635 0.009636 -0.005653 19.13675 9.96058 7.25079 0.004256 0.018758 0.005237 19.53057 14.25059 5.27552 0.020269 -0.001190 -0.004484 21.08802 15.29274 7.16756 0.002468 0.013066 -0.001302 11.47964 9.56969 5.72281 0.000713 0.005998 0.002072 9.99440 9.24233 8.24601 -0.009913 -0.012059 -0.011757 13.77213 11.13335 5.20281 -0.011470 -0.004278 0.035016 18.09485 7.35969 7.10424 0.003777 0.002308 -0.006760 18.41108 7.66890 10.00594 -0.001544 -0.013719 -0.001949 18.55974 5.12163 5.21751 -0.002884 0.017012 -0.014491 5.72694 10.01153 5.46237 -0.002067 -0.002597 -0.000912 6.31005 11.60017 4.94789 0.005084 0.005303 -0.003689 7.30507 10.90814 2.02996 -0.004844 0.006355 -0.009698 7.47975 7.52124 4.84024 -0.000477 -0.004514 -0.004330 8.58614 7.60035 3.45039 -0.005209 -0.003756 0.005303 6.83120 7.63827 3.18173 -0.002458 0.000352 0.001806 2.93274 9.28273 2.35307 -0.001530 0.004215 -0.001003 3.26236 8.80410 4.03650 -0.001343 0.003902 0.000125 4.40067 8.36329 2.74945 -0.004657 0.002400 0.002124 4.85503 11.73191 1.30761 -0.005220 0.003516 -0.001558 2.76273 11.72962 4.16464 -0.009736 -0.006678 0.007220 10.92876 11.22732 3.74988 0.001228 0.003206 0.001519 10.40305 12.00494 6.01438 0.000488 -0.000379 -0.001244 13.83286 8.49051 5.89932 -0.001614 -0.003709 -0.002857 13.17576 9.19248 3.65839 -0.000416 -0.002070 0.003082 9.92333 7.50249 6.36098 0.002208 0.001034 -0.001049 12.05181 7.80101 7.55451 0.003622 -0.003541 -0.001375 9.04561 9.57166 8.08199 0.003004 -0.002265 0.000496 10.47467 9.84965 8.90618 -0.001834 0.007279 0.003774 14.45744 11.43189 4.51288 0.016184 0.006314 -0.010501 13.94684 11.57636 6.10252 0.004262 -0.005171 -0.018340 19.60644 12.76353 8.70169 0.004133 0.000667 -0.006008 20.75225 12.35661 7.41862 0.005364 0.006112 -0.001480 18.84676 12.46890 4.91456 -0.004441 -0.008548 0.001019 16.83778 11.37942 8.70414 -0.008458 0.001449 0.012943 16.17024 10.83991 7.14541 -0.001442 -0.000356 0.004487 16.39993 12.57806 7.45970 -0.004645 -0.003490 0.002150 18.20977 16.48319 7.16258 -0.001595 0.008503 -0.003668 18.29409 15.58500 8.69733 -0.000799 0.002718 0.002213 17.27026 14.99118 7.37524 0.005222 0.006092 0.002824 19.77156 14.99841 4.70624 0.003440 0.000138 -0.002310 21.09872 15.99358 7.83679 -0.000161 0.003150 0.000756 19.80146 8.30224 5.38116 -0.000776 0.000171 0.001877 20.63060 7.99577 7.65417 0.003207 -0.001608 0.004371 16.25534 5.73526 6.26951 -0.004893 0.002784 0.000235 17.26358 7.23273 4.58257 -0.000538 -0.001370 0.002322 16.23944 8.28152 8.79428 -0.004762 -0.004966 0.001886 16.83878 5.90537 8.87708 0.003603 -0.005599 -0.001092 18.60871 8.64061 10.23006 0.000017 0.006902 -0.001600 19.22179 7.08660 10.20223 -0.004152 0.006625 0.001539 19.29834 5.34287 4.55339 -0.012010 -0.000698 0.002390 18.84622 4.36630 5.83589 -0.001615 -0.012047 0.004100 ----------------------------------------------------------------------------------- total drift: -0.001786 -0.010397 -0.008935 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5135402169 eV energy without entropy= -383.5635561213 energy(sigma->0) = -383.53021219 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.193 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 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): 700.836 User time (sec): 619.780 System time (sec): 81.056 Elapsed time (sec): 703.476 Maximum memory used (kb): 1303516. Average memory used (kb): N/A Minor page faults: 393812 Major page faults: 0 Voluntary context switches: 13054