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 09:23:09 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.398 0.262- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.775 0.503- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.66 25 1.75 10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.72 25 1.74 11 0.365 0.424 0.469- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.616 0.574 0.456- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 63 1.49 64 1.49 22 1.65 28 1.73 15 0.581 0.319 0.380- 66 1.49 65 1.49 30 1.72 28 1.77 16 0.576 0.364 0.575- 68 1.49 67 1.49 28 1.75 29 1.75 17 0.272 0.524 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 7 1.65 9 1.66 19 0.183 0.563 0.134- 40 0.97 8 1.67 20 0.123 0.598 0.257- 41 0.97 8 1.67 21 0.612 0.582 0.346- 54 0.98 12 1.65 22 0.636 0.499 0.479- 14 1.65 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.766 0.473- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.72 28 0.601 0.369 0.470- 14 1.73 16 1.75 15 1.77 29 0.612 0.384 0.663- 70 1.00 69 1.00 16 1.75 30 0.615 0.256 0.342- 71 1.02 72 1.03 15 1.72 31 0.194 0.500 0.368- 1 1.10 32 0.213 0.580 0.333- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.379 0.235- 2 1.10 36 0.230 0.382 0.217- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.586 0.283- 20 0.97 42 0.367 0.561 0.255- 9 1.49 43 0.349 0.600 0.406- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.458 0.248- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.390 0.508- 11 1.49 48 0.304 0.478 0.542- 26 1.02 49 0.351 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.410- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.619 0.490- 4 1.10 54 0.625 0.624 0.324- 21 0.98 55 0.559 0.570 0.578- 5 1.10 56 0.537 0.542 0.474- 5 1.10 57 0.544 0.629 0.494- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.657 0.750 0.309- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.49 64 0.685 0.401 0.506- 14 1.49 65 0.539 0.288 0.414- 15 1.49 66 0.573 0.363 0.301- 15 1.49 67 0.539 0.414 0.583- 16 1.49 68 0.559 0.295 0.588- 16 1.49 69 0.617 0.432 0.678- 29 1.00 70 0.638 0.355 0.676- 29 1.00 71 0.640 0.267 0.298- 30 1.02 72 0.625 0.218 0.383- 30 1.03 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) 0.205205470 0.528947400 0.309573770 0.256956120 0.398434900 0.261593500 0.126746980 0.457475200 0.211294240 0.655279770 0.637354430 0.502577420 0.558825550 0.579302530 0.505680520 0.605057540 0.774551710 0.502773870 0.259160690 0.491623250 0.268319440 0.158353350 0.537126450 0.228939010 0.350722670 0.541105790 0.344461940 0.439625100 0.476091350 0.344319100 0.365166750 0.423987840 0.468680880 0.615673860 0.573537510 0.455570960 0.652594730 0.724070060 0.457745950 0.646134190 0.420752090 0.451347010 0.581150230 0.319330030 0.380217180 0.575759450 0.364467160 0.574669360 0.271536030 0.523675590 0.169730830 0.299140110 0.511930240 0.338552430 0.182563800 0.562715010 0.134292210 0.123149390 0.598187250 0.256881050 0.612439650 0.581905590 0.346144190 0.635824820 0.498771150 0.479376190 0.648324260 0.713037850 0.347335520 0.700115370 0.765871780 0.472743550 0.385437970 0.478363870 0.386137460 0.335654900 0.461218560 0.554143770 0.461647620 0.555638550 0.350023470 0.600913750 0.368640050 0.469601950 0.611979290 0.384381490 0.662544040 0.615352880 0.256483400 0.342386130 0.193595740 0.500496090 0.368146400 0.213158090 0.579820280 0.333449750 0.246349550 0.544800350 0.139158000 0.251704940 0.375062120 0.327133500 0.288681110 0.379252190 0.234861050 0.230227920 0.381663060 0.216635870 0.100376730 0.463952500 0.161044390 0.111052610 0.439822040 0.273359750 0.149105690 0.417580140 0.187718800 0.164010090 0.586280330 0.091611220 0.094702920 0.585589480 0.282515690 0.367120670 0.561340200 0.254939880 0.349394430 0.599859030 0.405559230 0.463612970 0.423594100 0.396673240 0.441632530 0.458443610 0.247645340 0.333843850 0.374778410 0.428135260 0.404694980 0.389538970 0.507829990 0.304068970 0.477558270 0.542424770 0.351338360 0.492303090 0.597844380 0.484883650 0.570618140 0.304701010 0.466941130 0.578399660 0.409672440 0.651264890 0.638791390 0.575730820 0.689415440 0.619174330 0.489811360 0.625278250 0.623604300 0.323606450 0.558557280 0.570109900 0.577900840 0.537180080 0.541787990 0.473911350 0.544032850 0.628975990 0.493577370 0.604329510 0.824903910 0.473158620 0.607127710 0.780212880 0.575725960 0.572927360 0.750442470 0.487753720 0.656545580 0.750243380 0.309243780 0.700567410 0.800447030 0.517979520 0.657481300 0.415752260 0.354829770 0.685319480 0.400508810 0.506486380 0.539304670 0.288083260 0.413852010 0.573011090 0.362534400 0.301355830 0.538500340 0.413614260 0.582748790 0.559203550 0.295131150 0.587691690 0.617274160 0.432407190 0.677629620 0.638015130 0.355171130 0.676296960 0.640309410 0.267476140 0.298323040 0.625043170 0.218200630 0.383477450 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) 0.20520547 0.52894740 0.30957377 0.25695612 0.39843490 0.26159350 0.12674698 0.45747520 0.21129424 0.65527977 0.63735443 0.50257742 0.55882555 0.57930253 0.50568052 0.60505754 0.77455171 0.50277387 0.25916069 0.49162325 0.26831944 0.15835335 0.53712645 0.22893901 0.35072267 0.54110579 0.34446194 0.43962510 0.47609135 0.34431910 0.36516675 0.42398784 0.46868088 0.61567386 0.57353751 0.45557096 0.65259473 0.72407006 0.45774595 0.64613419 0.42075209 0.45134701 0.58115023 0.31933003 0.38021718 0.57575945 0.36446716 0.57466936 0.27153603 0.52367559 0.16973083 0.29914011 0.51193024 0.33855243 0.18256380 0.56271501 0.13429221 0.12314939 0.59818725 0.25688105 0.61243965 0.58190559 0.34614419 0.63582482 0.49877115 0.47937619 0.64832426 0.71303785 0.34733552 0.70011537 0.76587178 0.47274355 0.38543797 0.47836387 0.38613746 0.33565490 0.46121856 0.55414377 0.46164762 0.55563855 0.35002347 0.60091375 0.36864005 0.46960195 0.61197929 0.38438149 0.66254404 0.61535288 0.25648340 0.34238613 0.19359574 0.50049609 0.36814640 0.21315809 0.57982028 0.33344975 0.24634955 0.54480035 0.13915800 0.25170494 0.37506212 0.32713350 0.28868111 0.37925219 0.23486105 0.23022792 0.38166306 0.21663587 0.10037673 0.46395250 0.16104439 0.11105261 0.43982204 0.27335975 0.14910569 0.41758014 0.18771880 0.16401009 0.58628033 0.09161122 0.09470292 0.58558948 0.28251569 0.36712067 0.56134020 0.25493988 0.34939443 0.59985903 0.40555923 0.46361297 0.42359410 0.39667324 0.44163253 0.45844361 0.24764534 0.33384385 0.37477841 0.42813526 0.40469498 0.38953897 0.50782999 0.30406897 0.47755827 0.54242477 0.35133836 0.49230309 0.59784438 0.48488365 0.57061814 0.30470101 0.46694113 0.57839966 0.40967244 0.65126489 0.63879139 0.57573082 0.68941544 0.61917433 0.48981136 0.62527825 0.62360430 0.32360645 0.55855728 0.57010990 0.57790084 0.53718008 0.54178799 0.47391135 0.54403285 0.62897599 0.49357737 0.60432951 0.82490391 0.47315862 0.60712771 0.78021288 0.57572596 0.57292736 0.75044247 0.48775372 0.65654558 0.75024338 0.30924378 0.70056741 0.80044703 0.51797952 0.65748130 0.41575226 0.35482977 0.68531948 0.40050881 0.50648638 0.53930467 0.28808326 0.41385201 0.57301109 0.36253440 0.30135583 0.53850034 0.41361426 0.58274879 0.55920355 0.29513115 0.58769169 0.61727416 0.43240719 0.67762962 0.63801513 0.35517113 0.67629696 0.64030941 0.26747614 0.29832304 0.62504317 0.21820063 0.38347745 position of ions in cartesian coordinates (Angst): 6.15616410 10.57894800 4.64360655 7.70868360 7.96869800 3.92390250 3.80240940 9.14950400 3.16941360 19.65839310 12.74708860 7.53866130 16.76476650 11.58605060 7.58520780 18.15172620 15.49103420 7.54160805 7.77482070 9.83246500 4.02479160 4.75060050 10.74252900 3.43408515 10.52168010 10.82211580 5.16692910 13.18875300 9.52182700 5.16478650 10.95500250 8.47975680 7.03021320 18.47021580 11.47075020 6.83356440 19.57784190 14.48140120 6.86618925 19.38402570 8.41504180 6.77020515 17.43450690 6.38660060 5.70325770 17.27278350 7.28934320 8.62004040 8.14608090 10.47351180 2.54596245 8.97420330 10.23860480 5.07828645 5.47691400 11.25430020 2.01438315 3.69448170 11.96374500 3.85321575 18.37318950 11.63811180 5.19216285 19.07474460 9.97542300 7.19064285 19.44972780 14.26075700 5.21003280 21.00346110 15.31743560 7.09115325 11.56313910 9.56727740 5.79206190 10.06964700 9.22437120 8.31215655 13.84942860 11.11277100 5.25035205 18.02741250 7.37280100 7.04402925 18.35937870 7.68762980 9.93816060 18.46058640 5.12966800 5.13579195 5.80787220 10.00992180 5.52219600 6.39474270 11.59640560 5.00174625 7.39048650 10.89600700 2.08737000 7.55114820 7.50124240 4.90700250 8.66043330 7.58504380 3.52291575 6.90683760 7.63326120 3.24953805 3.01130190 9.27905000 2.41566585 3.33157830 8.79644080 4.10039625 4.47317070 8.35160280 2.81578200 4.92030270 11.72560660 1.37416830 2.84108760 11.71178960 4.23773535 11.01362010 11.22680400 3.82409820 10.48183290 11.99718060 6.08338845 13.90838910 8.47188200 5.95009860 13.24897590 9.16887220 3.71468010 10.01531550 7.49556820 6.42202890 12.14084940 7.79077940 7.61744985 9.12206910 9.55116540 8.13637155 10.54015080 9.84606180 8.96766570 14.54650950 11.41236280 4.57051515 14.00823390 11.56799320 6.14508660 19.53794670 12.77582780 8.63596230 20.68246320 12.38348660 7.34717040 18.75834750 12.47208600 4.85409675 16.75671840 11.40219800 8.66851260 16.11540240 10.83575980 7.10867025 16.32098550 12.57951980 7.40366055 18.12988530 16.49807820 7.09737930 18.21383130 15.60425760 8.63588940 17.18782080 15.00884940 7.31630580 19.69636740 15.00486760 4.63865670 21.01702230 16.00894060 7.76969280 19.72443900 8.31504520 5.32244655 20.55958440 8.01017620 7.59729570 16.17914010 5.76166520 6.20778015 17.19033270 7.25068800 4.52033745 16.15501020 8.27228520 8.74123185 16.77610650 5.90262300 8.81537535 18.51822480 8.64814380 10.16444430 19.14045390 7.10342260 10.14445440 19.20928230 5.34952280 4.47484560 18.75129510 4.36401260 5.75216175 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2384 Maximum index for augmentation-charges 1425 (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) : 0.1448466E+04 (-0.4419527E+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 = 13985.06507045 -Hartree energ DENC = -19502.85059877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78313493 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00927607 eigenvalues EBANDS = -1103.39090403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.46593085 eV energy without entropy = 1448.45665478 energy(sigma->0) = 1448.46283882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224031E+04 (-0.1147027E+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 = 13985.06507045 -Hartree energ DENC = -19502.85059877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78313493 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05670054 eigenvalues EBANDS = -2327.46908681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.43517254 eV energy without entropy = 224.37847200 energy(sigma->0) = 224.41627236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5874706E+03 (-0.5843601E+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 = 13985.06507045 -Hartree energ DENC = -19502.85059877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78313493 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03451120 eigenvalues EBANDS = -2914.91752691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.03545691 eV energy without entropy = -363.06996811 energy(sigma->0) = -363.04696064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7048742E+02 (-0.7025335E+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 = 13985.06507045 -Hartree energ DENC = -19502.85059877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78313493 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940031 eigenvalues EBANDS = -2985.40983384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52287472 eV energy without entropy = -433.56227504 energy(sigma->0) = -433.53600816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1581180E+01 (-0.1578568E+01) number of electron 183.9999999 magnetization augmentation part 8.2918389 magnetization Broyden mixing: rms(total) = 0.42634E+01 rms(broyden)= 0.42609E+01 rms(prec ) = 0.44236E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -19502.85059877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78313493 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03946613 eigenvalues EBANDS = -2986.99107990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10405496 eV energy without entropy = -435.14352109 energy(sigma->0) = -435.11721034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4604567E+02 (-0.1482438E+02) number of electron 184.0000005 magnetization augmentation part 6.3960595 magnetization Broyden mixing: rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01 rms(prec ) = 0.21192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -19931.87651589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12198076 PAW double counting = 10121.02546216 -9975.53924258 entropy T*S EENTRO = 0.05418404 eigenvalues EBANDS = -2532.15102882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05838427 eV energy without entropy = -389.11256832 energy(sigma->0) = -389.07644562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3478450E+01 (-0.1327101E+01) number of electron 184.0000006 magnetization augmentation part 6.1046092 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20074.75609559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.33768157 PAW double counting = 15013.41603596 -14868.65444011 entropy T*S EENTRO = 0.03516720 eigenvalues EBANDS = -2393.26505979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57993471 eV energy without entropy = -385.61510191 energy(sigma->0) = -385.59165711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1466905E+01 (-0.2011280E+00) number of electron 184.0000007 magnetization augmentation part 6.1979039 magnetization Broyden mixing: rms(total) = 0.43708E+00 rms(broyden)= 0.43699E+00 rms(prec ) = 0.45743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 2.2252 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20148.02060090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.34345390 PAW double counting = 17227.01857354 -17082.46968281 entropy T*S EENTRO = 0.04966929 eigenvalues EBANDS = -2322.34121887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11302980 eV energy without entropy = -384.16269909 energy(sigma->0) = -384.12958623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5328785E+00 (-0.1967372E+00) number of electron 184.0000007 magnetization augmentation part 6.1778116 magnetization Broyden mixing: rms(total) = 0.14117E+00 rms(broyden)= 0.14094E+00 rms(prec ) = 0.16009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 2.3212 1.0633 1.0633 0.7464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20228.44750351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.36236684 PAW double counting = 18840.94454957 -18696.68802610 entropy T*S EENTRO = 0.03997633 eigenvalues EBANDS = -2245.09829046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58015128 eV energy without entropy = -383.62012761 energy(sigma->0) = -383.59347672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7444544E-01 (-0.4053174E-01) number of electron 184.0000006 magnetization augmentation part 6.1610526 magnetization Broyden mixing: rms(total) = 0.10929E+00 rms(broyden)= 0.10910E+00 rms(prec ) = 0.12545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 2.3094 1.1108 0.9814 0.7005 0.7005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20248.10801495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02284358 PAW double counting = 18998.42453402 -18854.16375423 entropy T*S EENTRO = 0.03824510 eigenvalues EBANDS = -2226.02633542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50570584 eV energy without entropy = -383.54395094 energy(sigma->0) = -383.51845420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2939112E-01 (-0.9736763E-02) number of electron 184.0000007 magnetization augmentation part 6.1598814 magnetization Broyden mixing: rms(total) = 0.78570E-01 rms(broyden)= 0.78450E-01 rms(prec ) = 0.94454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 2.2398 1.3429 0.9974 0.9974 0.7803 0.4815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20255.68541851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15165388 PAW double counting = 18996.37203684 -18852.07950167 entropy T*S EENTRO = 0.04274803 eigenvalues EBANDS = -2218.58460934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47631472 eV energy without entropy = -383.51906274 energy(sigma->0) = -383.49056406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2538404E-01 (-0.5119519E-02) number of electron 184.0000007 magnetization augmentation part 6.1630733 magnetization Broyden mixing: rms(total) = 0.68576E-01 rms(broyden)= 0.68466E-01 rms(prec ) = 0.84912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1284 2.1758 1.6389 1.1404 1.1404 0.8912 0.4562 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20268.55163516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33942046 PAW double counting = 18970.09929441 -18825.75223783 entropy T*S EENTRO = 0.05368521 eigenvalues EBANDS = -2205.94623380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45093068 eV energy without entropy = -383.50461588 energy(sigma->0) = -383.46882574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1254414E-01 (-0.3389673E-02) number of electron 184.0000007 magnetization augmentation part 6.1586215 magnetization Broyden mixing: rms(total) = 0.10851E+00 rms(broyden)= 0.10818E+00 rms(prec ) = 0.12191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 2.1130 2.1130 1.0687 1.0687 0.7684 0.7684 0.3790 0.3790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20281.71898255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58570193 PAW double counting = 18971.80035331 -18827.41970720 entropy T*S EENTRO = 0.05226162 eigenvalues EBANDS = -2193.04478970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43838653 eV energy without entropy = -383.49064815 energy(sigma->0) = -383.45580707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1134590E-01 (-0.2076517E-01) number of electron 184.0000006 magnetization augmentation part 6.1580671 magnetization Broyden mixing: rms(total) = 0.48602E-01 rms(broyden)= 0.48108E-01 rms(prec ) = 0.60448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 2.3458 2.3458 1.0810 1.0810 0.7573 0.7573 0.5553 0.5553 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20288.65786755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70317238 PAW double counting = 18966.50216358 -18822.10769558 entropy T*S EENTRO = 0.05153630 eigenvalues EBANDS = -2186.22512582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42704063 eV energy without entropy = -383.47857693 energy(sigma->0) = -383.44421940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5772103E-02 (-0.1558479E-02) number of electron 184.0000007 magnetization augmentation part 6.1557502 magnetization Broyden mixing: rms(total) = 0.36984E-01 rms(broyden)= 0.36898E-01 rms(prec ) = 0.46497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 2.7264 2.7264 1.1296 1.1296 0.9824 0.7915 0.7915 0.5380 0.5380 0.3172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20301.23943244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89893511 PAW double counting = 18955.11382417 -18810.69537014 entropy T*S EENTRO = 0.05087439 eigenvalues EBANDS = -2173.85687568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42126853 eV energy without entropy = -383.47214292 energy(sigma->0) = -383.43822666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2073834E-02 (-0.3092693E-02) number of electron 184.0000007 magnetization augmentation part 6.1521014 magnetization Broyden mixing: rms(total) = 0.39544E-01 rms(broyden)= 0.39334E-01 rms(prec ) = 0.46162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1555 3.1319 2.5103 1.1813 1.1813 1.0728 0.8393 0.7710 0.7710 0.4636 0.4636 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20316.37778034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10448662 PAW double counting = 18934.59957011 -18790.15876761 entropy T*S EENTRO = 0.04842310 eigenvalues EBANDS = -2158.94605028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42334236 eV energy without entropy = -383.47176546 energy(sigma->0) = -383.43948340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5146336E-02 (-0.7922392E-03) number of electron 184.0000007 magnetization augmentation part 6.1520044 magnetization Broyden mixing: rms(total) = 0.22931E-01 rms(broyden)= 0.22885E-01 rms(prec ) = 0.27191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 3.3741 2.4972 1.2600 1.2600 0.9094 0.9094 0.7250 0.7250 0.6026 0.5028 0.5028 0.3251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20322.41204174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16366943 PAW double counting = 18927.54707897 -18783.10373922 entropy T*S EENTRO = 0.04877879 eigenvalues EBANDS = -2152.97901098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42848870 eV energy without entropy = -383.47726749 energy(sigma->0) = -383.44474830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6165800E-02 (-0.2044334E-03) number of electron 184.0000007 magnetization augmentation part 6.1526534 magnetization Broyden mixing: rms(total) = 0.14748E-01 rms(broyden)= 0.14640E-01 rms(prec ) = 0.18410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 4.3758 2.4755 2.0172 1.0553 1.0553 0.9556 0.9556 0.8616 0.6864 0.6864 0.4889 0.4889 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20327.16024153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19115966 PAW double counting = 18917.13566035 -18772.68662683 entropy T*S EENTRO = 0.04917415 eigenvalues EBANDS = -2148.27055636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43465450 eV energy without entropy = -383.48382865 energy(sigma->0) = -383.45104588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1216690E-01 (-0.2926290E-03) number of electron 184.0000007 magnetization augmentation part 6.1526381 magnetization Broyden mixing: rms(total) = 0.78461E-02 rms(broyden)= 0.78325E-02 rms(prec ) = 0.95537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 5.0438 2.4956 2.2708 1.1392 1.1392 1.0579 1.0579 0.7047 0.7047 0.6854 0.6854 0.4918 0.4918 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20335.91044363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23828775 PAW double counting = 18904.63603457 -18760.18142345 entropy T*S EENTRO = 0.04879391 eigenvalues EBANDS = -2139.58484661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44682140 eV energy without entropy = -383.49561531 energy(sigma->0) = -383.46308604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6507785E-02 (-0.9967215E-04) number of electron 184.0000007 magnetization augmentation part 6.1527521 magnetization Broyden mixing: rms(total) = 0.91822E-02 rms(broyden)= 0.91702E-02 rms(prec ) = 0.10421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 5.4015 2.4476 2.4476 1.2362 1.2362 1.1408 0.8889 0.8889 0.7049 0.7049 0.7300 0.7300 0.4917 0.4917 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20338.44310158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24717143 PAW double counting = 18904.70749067 -18760.25270073 entropy T*S EENTRO = 0.04900906 eigenvalues EBANDS = -2137.06797408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45332919 eV energy without entropy = -383.50233825 energy(sigma->0) = -383.46966554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6129934E-02 (-0.4327596E-04) number of electron 184.0000007 magnetization augmentation part 6.1518239 magnetization Broyden mixing: rms(total) = 0.47273E-02 rms(broyden)= 0.47044E-02 rms(prec ) = 0.56361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4235 6.2245 3.0475 2.4539 1.6056 1.2787 1.2787 0.9485 0.9485 0.7849 0.7849 0.6954 0.6954 0.7226 0.4913 0.4913 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20339.70158342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24672481 PAW double counting = 18910.95355926 -18766.49995735 entropy T*S EENTRO = 0.04886047 eigenvalues EBANDS = -2135.81383893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45945912 eV energy without entropy = -383.50831959 energy(sigma->0) = -383.47574594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6695574E-02 (-0.3600141E-04) number of electron 184.0000007 magnetization augmentation part 6.1518008 magnetization Broyden mixing: rms(total) = 0.39833E-02 rms(broyden)= 0.39825E-02 rms(prec ) = 0.45872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 6.7841 3.1896 2.4073 1.7135 1.2648 1.2648 0.9869 0.8615 0.8615 0.8434 0.7996 0.7996 0.7012 0.7012 0.4911 0.4911 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.04179800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23804677 PAW double counting = 18916.43464399 -18771.98081384 entropy T*S EENTRO = 0.04886926 eigenvalues EBANDS = -2134.47187892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46615470 eV energy without entropy = -383.51502396 energy(sigma->0) = -383.48244445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2251786E-02 (-0.1121472E-04) number of electron 184.0000007 magnetization augmentation part 6.1517736 magnetization Broyden mixing: rms(total) = 0.22843E-02 rms(broyden)= 0.22599E-02 rms(prec ) = 0.27027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 7.3253 3.6392 2.3303 2.3303 1.3938 1.1649 1.1649 1.0160 1.0160 0.7979 0.7979 0.6968 0.6968 0.7431 0.7431 0.4910 0.4910 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.43070465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23524141 PAW double counting = 18916.05572521 -18771.60129656 entropy T*S EENTRO = 0.04868206 eigenvalues EBANDS = -2134.08283000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46840648 eV energy without entropy = -383.51708855 energy(sigma->0) = -383.48463384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2880210E-02 (-0.1653323E-04) number of electron 184.0000007 magnetization augmentation part 6.1518425 magnetization Broyden mixing: rms(total) = 0.16093E-02 rms(broyden)= 0.16087E-02 rms(prec ) = 0.18259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5202 7.6066 3.9766 2.4439 2.4439 1.2881 1.2881 1.1730 1.0333 0.9591 0.9591 0.7930 0.7930 0.6970 0.6970 0.7122 0.7122 0.4911 0.4911 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.68712948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22886057 PAW double counting = 18916.42154986 -18771.96682715 entropy T*S EENTRO = 0.04872509 eigenvalues EBANDS = -2133.82324164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47128669 eV energy without entropy = -383.52001179 energy(sigma->0) = -383.48752839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7597036E-03 (-0.2382704E-05) number of electron 184.0000007 magnetization augmentation part 6.1518211 magnetization Broyden mixing: rms(total) = 0.14792E-02 rms(broyden)= 0.14790E-02 rms(prec ) = 0.16481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 7.8595 4.2604 2.5280 2.5280 1.3924 1.3924 1.2194 1.2194 1.0007 1.0007 0.9749 0.7944 0.7944 0.6975 0.6975 0.7401 0.7401 0.4911 0.4911 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.77824108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22827730 PAW double counting = 18916.60956862 -18772.15483620 entropy T*S EENTRO = 0.04872050 eigenvalues EBANDS = -2133.73231159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47204640 eV energy without entropy = -383.52076689 energy(sigma->0) = -383.48828656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6536019E-03 (-0.3047391E-05) number of electron 184.0000007 magnetization augmentation part 6.1518357 magnetization Broyden mixing: rms(total) = 0.58917E-03 rms(broyden)= 0.58145E-03 rms(prec ) = 0.69210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5893 8.0624 4.8322 2.6226 2.6226 1.9861 1.1163 1.1163 1.1153 1.1153 1.0056 1.0056 0.8009 0.8009 0.6960 0.6960 0.3246 0.4911 0.4911 0.9333 0.7709 0.7709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.81801444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22710846 PAW double counting = 18916.32864664 -18771.87398602 entropy T*S EENTRO = 0.04874805 eigenvalues EBANDS = -2133.69197874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47270000 eV energy without entropy = -383.52144805 energy(sigma->0) = -383.48894935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3366885E-03 (-0.8350487E-06) number of electron 184.0000007 magnetization augmentation part 6.1517932 magnetization Broyden mixing: rms(total) = 0.30870E-03 rms(broyden)= 0.30850E-03 rms(prec ) = 0.38101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6091 8.3845 5.0605 2.8849 2.6090 1.9749 1.3295 1.1049 1.1049 1.1683 1.1683 0.9450 0.9450 0.8031 0.8031 0.6966 0.6966 0.3246 0.4911 0.4911 0.9144 0.7498 0.7498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.86646406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22742030 PAW double counting = 18916.10361045 -18771.64910464 entropy T*S EENTRO = 0.04874544 eigenvalues EBANDS = -2133.64402022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47303669 eV energy without entropy = -383.52178213 energy(sigma->0) = -383.48928517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1415127E-03 (-0.5127410E-06) number of electron 184.0000007 magnetization augmentation part 6.1517919 magnetization Broyden mixing: rms(total) = 0.17878E-03 rms(broyden)= 0.17841E-03 rms(prec ) = 0.23775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6414 8.4459 5.5901 3.0843 2.5297 1.9727 1.6420 1.3122 1.1353 1.1353 1.1199 1.1199 0.9848 0.9848 0.8053 0.8053 0.6964 0.6964 0.3246 0.4911 0.4911 0.8785 0.7531 0.7531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.89029526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22742415 PAW double counting = 18915.85984902 -18771.40527611 entropy T*S EENTRO = 0.04875082 eigenvalues EBANDS = -2133.62040687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47317820 eV energy without entropy = -383.52192902 energy(sigma->0) = -383.48942847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1108607E-03 (-0.3353968E-06) number of electron 184.0000007 magnetization augmentation part 6.1518024 magnetization Broyden mixing: rms(total) = 0.22571E-03 rms(broyden)= 0.22540E-03 rms(prec ) = 0.25677E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6528 8.5384 5.7731 3.2081 2.5384 2.5384 1.7260 1.1087 1.1087 1.2214 1.2214 1.0150 1.0150 0.8040 0.8040 0.6966 0.6966 0.3246 0.4911 0.4911 0.9570 0.9570 0.9434 0.7451 0.7451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.90059978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22733289 PAW double counting = 18915.87625256 -18771.42170643 entropy T*S EENTRO = 0.04875252 eigenvalues EBANDS = -2133.61009687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47328906 eV energy without entropy = -383.52204158 energy(sigma->0) = -383.48953990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5250866E-04 (-0.1884492E-06) number of electron 184.0000007 magnetization augmentation part 6.1518082 magnetization Broyden mixing: rms(total) = 0.25747E-03 rms(broyden)= 0.25730E-03 rms(prec ) = 0.28422E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6922 8.6172 6.0800 3.7241 2.6652 2.3762 2.0137 1.2471 1.2471 1.2613 1.2613 1.1343 1.1343 0.9814 0.9814 0.8040 0.8040 0.6965 0.6965 0.3246 0.4911 0.4911 0.8851 0.8851 0.7513 0.7513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.90972689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22730074 PAW double counting = 18915.94065676 -18771.48613672 entropy T*S EENTRO = 0.04875503 eigenvalues EBANDS = -2133.60096654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47334157 eV energy without entropy = -383.52209660 energy(sigma->0) = -383.48959324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3226478E-04 (-0.1574706E-06) number of electron 184.0000007 magnetization augmentation part 6.1518062 magnetization Broyden mixing: rms(total) = 0.10036E-03 rms(broyden)= 0.99971E-04 rms(prec ) = 0.11241E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7027 8.6906 6.3516 3.9298 2.7962 2.3944 2.2177 1.3266 1.3266 1.1580 1.1580 1.0940 1.0940 1.1713 0.8038 0.8038 0.6965 0.6965 0.3246 0.4911 0.4911 0.9595 0.9595 0.9570 0.8774 0.7499 0.7499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.91369355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22721074 PAW double counting = 18915.95861982 -18771.50409967 entropy T*S EENTRO = 0.04875093 eigenvalues EBANDS = -2133.59693815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47337383 eV energy without entropy = -383.52212476 energy(sigma->0) = -383.48962414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1227060E-04 (-0.7157125E-07) number of electron 184.0000007 magnetization augmentation part 6.1517986 magnetization Broyden mixing: rms(total) = 0.96875E-04 rms(broyden)= 0.96788E-04 rms(prec ) = 0.10429E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7032 8.8095 6.5720 4.1744 2.6290 2.6290 2.1652 1.5495 1.2051 1.2051 1.2229 1.2229 1.0621 1.0621 0.3246 0.4911 0.4911 0.6965 0.6965 0.8042 0.8042 1.0688 0.9324 0.9324 0.7517 0.7517 0.8980 0.8345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.91898315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22726720 PAW double counting = 18915.99303948 -18771.53854109 entropy T*S EENTRO = 0.04874976 eigenvalues EBANDS = -2133.59169435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47338610 eV energy without entropy = -383.52213586 energy(sigma->0) = -383.48963602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4531761E-05 (-0.2652652E-07) number of electron 184.0000007 magnetization augmentation part 6.1517986 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13985.06507045 -Hartree energ DENC = -20341.92153431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22729441 PAW double counting = 18915.95801325 -18771.50350909 entropy T*S EENTRO = 0.04874815 eigenvalues EBANDS = -2133.58917909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47339064 eV energy without entropy = -383.52213879 energy(sigma->0) = -383.48964002 -------------------------------------------------------------------------------------------------------- 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 -57.5630 2 -57.3963 3 -57.9546 4 -57.6506 5 -57.5755 6 -58.0311 7 -93.0430 8 -93.5027 9 -93.0748 10 -92.7968 11 -92.7787 12 -93.1750 13 -93.5823 14 -93.1187 15 -92.8408 16 -92.8661 17 -79.3537 18 -79.7230 19 -80.4099 20 -80.2329 21 -79.5238 22 -79.7730 23 -80.5003 24 -80.2976 25 -71.9953 26 -72.2236 27 -72.2671 28 -71.9456 29 -72.1881 30 -72.3369 31 -41.6871 32 -41.5915 33 -43.4133 34 -41.1963 35 -41.1441 36 -41.2593 37 -41.7597 38 -41.7867 39 -41.7194 40 -44.7341 41 -44.6740 42 -39.7862 43 -39.7614 44 -39.7058 45 -39.7733 46 -39.7121 47 -39.7979 48 -42.9152 49 -42.9239 50 -42.9178 51 -42.9903 52 -41.7643 53 -41.6901 54 -43.5791 55 -41.3967 56 -41.3235 57 -41.4470 58 -41.8226 59 -41.8516 60 -41.7952 61 -44.8259 62 -44.7418 63 -39.9441 64 -39.8043 65 -39.8688 66 -39.8772 67 -39.7854 68 -39.9104 69 -43.1091 70 -43.1468 71 -42.9955 72 -42.9922 E-fermi : -5.2005 XC(G=0): -1.0371 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0664 2.00000 2 -24.9864 2.00000 3 -24.5147 2.00000 4 -24.4362 2.00000 5 -24.1504 2.00000 6 -24.0598 2.00000 7 -23.6352 2.00000 8 -23.5253 2.00000 9 -20.5290 2.00000 10 -20.5274 2.00000 11 -20.3697 2.00000 12 -20.3267 2.00000 13 -19.5776 2.00000 14 -19.5620 2.00000 15 -17.2967 2.00000 16 -17.2112 2.00000 17 -16.8087 2.00000 18 -16.6830 2.00000 19 -16.4042 2.00000 20 -16.2548 2.00000 21 -13.7052 2.00000 22 -13.5830 2.00000 23 -13.3637 2.00000 24 -13.2396 2.00000 25 -12.8180 2.00000 26 -12.7843 2.00000 27 -12.5667 2.00000 28 -12.4921 2.00000 29 -12.2935 2.00000 30 -12.1487 2.00000 31 -11.7200 2.00000 32 -11.6338 2.00000 33 -11.5304 2.00000 34 -11.3911 2.00000 35 -11.3478 2.00000 36 -11.2967 2.00000 37 -10.5516 2.00000 38 -10.5254 2.00000 39 -10.2409 2.00000 40 -10.1654 2.00000 41 -10.0108 2.00000 42 -9.9116 2.00000 43 -9.8556 2.00000 44 -9.7743 2.00000 45 -9.6662 2.00000 46 -9.6331 2.00000 47 -9.5392 2.00000 48 -9.5027 2.00000 49 -9.4624 2.00000 50 -9.3714 2.00000 51 -9.2794 2.00000 52 -9.1628 2.00000 53 -9.1388 2.00000 54 -9.0853 2.00000 55 -9.0692 2.00000 56 -8.9409 2.00000 57 -8.7966 2.00000 58 -8.7125 2.00000 59 -8.6365 2.00000 60 -8.6154 2.00000 61 -8.4844 2.00000 62 -8.4539 2.00000 63 -8.2435 2.00000 64 -8.1950 2.00000 65 -8.1099 2.00000 66 -8.0673 2.00000 67 -7.9312 2.00000 68 -7.9161 2.00000 69 -7.8587 2.00000 70 -7.7799 2.00000 71 -7.5782 2.00000 72 -7.4696 2.00000 73 -7.4471 2.00000 74 -7.3402 2.00000 75 -7.2304 2.00000 76 -7.1185 2.00000 77 -7.0760 2.00000 78 -7.0137 2.00000 79 -6.8741 2.00000 80 -6.8561 2.00000 81 -6.7808 2.00000 82 -6.7268 2.00000 83 -6.6995 2.00000 84 -6.5598 2.00000 85 -6.1028 2.00000 86 -6.0455 2.00000 87 -5.9486 2.00000 88 -5.8984 2.00001 89 -5.4074 2.05671 90 -5.3783 2.01897 91 -5.3728 2.00826 92 -5.3394 1.91605 93 -0.8348 -0.00000 94 -0.7560 -0.00000 95 -0.3775 -0.00000 96 -0.3444 -0.00000 97 -0.2053 -0.00000 98 -0.1109 -0.00000 99 -0.0535 -0.00000 100 -0.0325 -0.00000 101 0.1495 0.00000 102 0.2404 0.00000 103 0.2845 0.00000 104 0.3345 0.00000 105 0.3743 0.00000 106 0.4030 0.00000 107 0.5080 0.00000 108 0.5201 0.00000 109 0.5440 0.00000 110 0.6055 0.00000 111 0.6303 0.00000 112 0.6547 0.00000 113 0.6711 0.00000 114 0.7028 0.00000 115 0.7504 0.00000 116 0.7630 0.00000 117 0.8009 0.00000 118 0.8146 0.00000 119 0.8309 0.00000 120 0.8422 0.00000 121 0.9031 0.00000 122 0.9181 0.00000 123 0.9259 0.00000 124 1.0403 0.00000 125 1.0476 0.00000 126 1.0813 0.00000 127 1.0907 0.00000 128 1.1134 0.00000 129 1.1488 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432 -0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.010 -0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003 0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.100 0.204 -0.037 0.015 0.032 -0.006 -3.071 1.329 -0.076 -0.161 0.035 -0.008 -0.018 0.004 0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.006 0.204 -0.161 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.037 0.035 -0.005 0.001 1.599 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5032.53987 3710.95452 5241.55798 606.88215 -447.36815 1358.30544 Hartree 7027.30148 5837.30130 7477.32328 509.99046 -375.90128 1319.79053 E(xc) -723.89217 -724.11814 -723.93764 0.28120 -0.28161 -0.08300 Local -14051.76843-11536.25215-14686.19150 -1109.52609 801.73838 -2681.00345 n-local -65.81382 -63.26295 -64.74323 -0.20030 -0.51008 -2.18249 augment 11.00220 10.22210 10.06663 -0.33492 1.47555 0.02560 Kinetic 2746.85878 2742.20954 2721.71250 -7.18592 20.66673 4.80396 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0093284 -10.1830275 -11.4492317 -0.0934098 -0.1804684 -0.3434109 in kB -1.9598774 -1.8127795 -2.0381888 -0.0166288 -0.0321269 -0.0611339 external PRESSURE = -1.9369486 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.941E+02 -.319E+02 -.106E+03 -.929E+02 0.305E+02 0.103E+03 -.111E+01 0.136E+01 0.334E+01 -.434E-04 -.289E-04 0.648E-04 0.540E+02 0.182E+03 0.262E+02 -.537E+02 -.179E+03 -.259E+02 -.282E+00 -.310E+01 -.314E+00 0.536E-05 -.507E-04 0.111E-04 0.151E+03 0.112E+03 0.244E+02 -.149E+03 -.109E+03 -.241E+02 -.167E+01 -.255E+01 -.270E+00 -.475E-04 0.368E-04 0.803E-05 -.126E+03 -.287E+02 -.104E+03 0.123E+03 0.289E+02 0.101E+03 0.266E+01 -.704E-01 0.260E+01 0.243E-04 -.119E-04 0.386E-04 0.829E+02 -.544E+02 -.908E+02 -.800E+02 0.539E+02 0.896E+02 -.295E+01 0.580E+00 0.110E+01 0.520E-04 0.187E-04 0.127E-03 0.551E+02 -.148E+03 -.634E+02 -.529E+02 0.146E+03 0.621E+02 -.222E+01 0.166E+01 0.123E+01 0.226E-04 -.369E-04 0.877E-04 0.806E+02 0.535E+02 -.203E+01 -.828E+02 -.554E+02 0.491E+00 0.202E+01 0.182E+01 0.139E+01 0.807E-04 -.190E-04 0.157E-03 0.113E+03 0.228E+02 -.214E+02 -.113E+03 -.257E+02 0.230E+02 0.125E+00 0.284E+01 -.163E+01 -.719E-04 -.160E-04 0.553E-04 -.273E+02 -.160E+03 0.254E+02 0.291E+02 0.162E+03 -.267E+02 -.199E+01 -.255E+01 0.124E+01 -.196E-03 0.244E-04 0.299E-04 -.562E+02 0.956E+02 0.751E+02 0.579E+02 -.965E+02 -.759E+02 -.163E+01 0.915E+00 0.821E+00 0.524E-04 -.526E-04 -.470E-04 0.109E+02 0.161E+03 -.753E+02 -.112E+02 -.163E+03 0.766E+02 0.284E+00 0.219E+01 -.122E+01 -.131E-03 -.169E-04 0.228E-03 -.284E+02 -.478E+02 -.481E+02 0.267E+02 0.506E+02 0.485E+02 0.176E+01 -.295E+01 -.360E+00 0.159E-03 -.197E-03 0.138E-03 -.382E+02 -.873E+02 -.568E+02 0.362E+02 0.869E+02 0.594E+02 0.200E+01 0.406E+00 -.256E+01 0.685E-04 -.641E-05 0.548E-04 -.204E+03 0.101E+03 0.506E+02 0.206E+03 -.103E+03 -.520E+02 -.191E+01 0.229E+01 0.158E+01 0.170E-03 0.211E-03 0.152E-03 0.565E+02 0.947E+02 0.850E+02 -.583E+02 -.953E+02 -.869E+02 0.180E+01 0.815E+00 0.215E+01 -.104E-03 0.492E-04 0.366E-04 0.799E+02 0.109E+03 -.102E+03 -.815E+02 -.109E+03 0.104E+03 0.200E+01 0.594E+00 -.727E+00 0.159E-03 0.206E-04 0.367E-03 -.898E+02 -.609E+02 0.261E+03 0.125E+03 0.569E+02 -.272E+03 -.356E+02 0.401E+01 0.107E+02 -.309E-05 -.440E-04 -.873E-04 0.671E+02 -.564E+02 -.102E+03 -.734E+02 0.536E+02 0.120E+03 0.654E+01 0.289E+01 -.174E+02 -.363E-04 -.658E-04 0.158E-03 0.601E+02 -.110E+03 0.243E+03 -.263E+02 0.101E+03 -.242E+03 -.338E+02 0.928E+01 -.121E+01 -.544E-04 -.769E-04 -.747E-04 0.228E+03 -.228E+03 -.537E+02 -.212E+03 0.262E+03 0.458E+02 -.160E+02 -.333E+02 0.795E+01 -.582E-04 -.706E-04 0.139E-03 -.197E+02 0.235E+02 0.288E+03 0.326E+01 -.519E+02 -.306E+03 0.164E+02 0.284E+02 0.182E+02 0.162E-03 0.272E-05 -.150E-03 -.199E+03 0.451E+02 -.824E+02 0.205E+03 -.431E+02 0.970E+02 -.578E+01 -.188E+01 -.147E+02 0.171E-03 -.891E-04 0.212E-03 -.805E+02 -.116E+03 0.249E+03 0.696E+02 0.831E+02 -.255E+03 0.109E+02 0.327E+02 0.551E+01 0.964E-04 -.350E-04 -.137E-03 -.305E+03 -.172E+03 -.262E+02 0.331E+03 0.159E+03 0.223E+01 -.261E+02 0.134E+02 0.240E+02 -.311E-05 -.105E-03 0.123E-04 -.139E+02 0.473E+02 -.751E+01 0.139E+02 -.488E+02 0.809E+01 0.265E-01 0.146E+01 -.581E+00 -.121E-03 -.182E-04 0.123E-03 0.924E+02 0.421E+02 -.201E+03 -.912E+02 -.578E+02 0.204E+03 -.116E+01 0.157E+02 -.353E+01 -.302E-04 -.240E-04 0.111E-03 -.642E+01 -.120E+03 0.645E+02 -.708E+01 0.120E+03 -.695E+02 0.136E+02 0.791E-01 0.487E+01 0.750E-04 0.214E-04 0.331E-04 -.334E+02 0.126E+03 0.107E+01 0.326E+02 -.127E+03 -.115E+01 0.694E+00 0.646E+00 -.209E+00 0.882E-04 0.470E-04 0.279E-03 -.627E+02 0.774E+02 -.205E+03 0.491E+02 -.827E+02 0.209E+03 0.122E+02 0.493E+01 -.480E+01 0.405E-04 -.100E-04 0.127E-03 -.684E+02 0.181E+03 0.999E+02 0.547E+02 -.183E+03 -.106E+03 0.142E+02 0.130E+01 0.617E+01 0.120E-03 0.604E-04 0.117E-03 0.430E+02 0.275E+02 -.720E+02 -.446E+02 -.302E+02 0.762E+02 0.163E+01 0.269E+01 -.422E+01 -.170E-04 -.224E-05 0.326E-04 0.790E+01 -.739E+02 -.423E+02 -.677E+01 0.788E+02 0.441E+02 -.115E+01 -.485E+01 -.176E+01 -.833E-05 0.173E-05 0.272E-04 0.442E+02 -.481E+02 0.772E+02 -.503E+02 0.516E+02 -.811E+02 0.608E+01 -.352E+01 0.394E+01 -.279E-04 0.103E-04 -.362E-04 0.258E+02 0.633E+02 -.495E+02 -.265E+02 -.656E+02 0.543E+02 0.731E+00 0.233E+01 -.480E+01 0.365E-05 -.175E-04 0.168E-04 -.371E+02 0.600E+02 0.335E+02 0.417E+02 -.619E+02 -.354E+02 -.464E+01 0.190E+01 0.195E+01 0.168E-04 -.280E-04 -.664E-05 0.486E+02 0.580E+02 0.412E+02 -.525E+02 -.597E+02 -.445E+02 0.386E+01 0.169E+01 0.330E+01 -.181E-05 -.211E-04 -.132E-04 0.710E+02 0.141E+02 0.470E+02 -.748E+02 -.135E+02 -.507E+02 0.387E+01 -.579E+00 0.369E+01 -.599E-05 0.508E-05 -.290E-05 0.560E+02 0.404E+02 -.474E+02 -.583E+02 -.422E+02 0.519E+02 0.229E+01 0.178E+01 -.450E+01 -.102E-04 0.966E-05 0.173E-04 0.226E+01 0.677E+02 0.276E+02 0.984E+00 -.717E+02 -.293E+02 -.325E+01 0.394E+01 0.174E+01 -.390E-05 0.247E-05 -.429E-05 0.637E+02 -.610E+02 0.924E+02 -.683E+02 0.651E+02 -.980E+02 0.458E+01 -.408E+01 0.558E+01 -.164E-04 -.319E-05 -.295E-04 0.112E+03 0.722E+00 -.445E+02 -.120E+03 -.263E+01 0.478E+02 0.737E+01 0.191E+01 -.331E+01 0.116E-04 -.532E-05 0.187E-04 -.133E+02 -.347E+02 0.482E+02 0.143E+02 0.356E+02 -.511E+02 -.103E+01 -.884E+00 0.287E+01 0.949E-06 0.725E-05 -.105E-04 0.716E+01 -.625E+02 -.271E+02 -.724E+01 0.650E+02 0.290E+02 0.715E-01 -.245E+01 -.190E+01 -.894E-05 0.304E-05 0.234E-04 -.155E+02 0.412E+02 -.837E+01 0.169E+02 -.434E+02 0.997E+01 -.149E+01 0.215E+01 -.159E+01 0.725E-05 -.343E-04 0.171E-04 -.796E+01 0.228E+02 0.556E+02 0.806E+01 -.236E+02 -.586E+02 -.115E+00 0.742E+00 0.299E+01 0.304E-05 -.140E-04 -.330E-04 0.250E+02 0.597E+02 -.132E+01 -.269E+02 -.618E+02 0.602E-01 0.194E+01 0.205E+01 0.126E+01 -.314E-05 -.891E-05 0.124E-04 -.179E+02 0.435E+02 -.310E+02 0.203E+02 -.450E+02 0.323E+02 -.246E+01 0.146E+01 -.123E+01 -.122E-04 -.359E-05 0.160E-04 0.853E+02 -.188E+02 -.253E+02 -.921E+02 0.210E+02 0.241E+02 0.673E+01 -.222E+01 0.120E+01 0.842E-04 -.282E-04 0.333E-04 -.185E+02 -.441E+02 -.779E+02 0.218E+02 0.483E+02 0.825E+02 -.330E+01 -.428E+01 -.469E+01 -.463E-04 -.543E-04 -.486E-04 -.442E+02 -.384E+02 0.672E+02 0.490E+02 0.405E+02 -.720E+02 -.485E+01 -.216E+01 0.484E+01 0.342E-04 0.238E-04 -.467E-04 -.288E+01 -.549E+02 -.594E+02 0.393E+01 0.582E+02 0.658E+02 -.106E+01 -.329E+01 -.633E+01 0.663E-07 0.272E-04 0.497E-04 -.202E+02 -.102E+02 -.856E+02 0.197E+02 0.103E+02 0.908E+02 0.533E+00 -.916E-01 -.522E+01 -.171E-05 -.133E-05 0.286E-04 -.933E+02 0.158E+02 -.734E+01 0.983E+02 -.176E+02 0.646E+01 -.493E+01 0.177E+01 0.871E+00 0.444E-05 -.128E-04 -.542E-06 -.368E+02 -.617E+02 0.751E+02 0.399E+02 0.686E+02 -.781E+02 -.312E+01 -.683E+01 0.299E+01 0.408E-04 0.454E-04 -.478E-04 0.157E+02 -.426E+01 -.808E+02 -.158E+02 0.332E+01 0.861E+02 0.948E-01 0.925E+00 -.532E+01 0.467E-05 -.553E-05 0.595E-04 0.442E+02 0.258E+02 0.612E+01 -.474E+02 -.295E+02 -.843E+01 0.319E+01 0.370E+01 0.233E+01 -.372E-05 -.146E-04 0.207E-04 0.419E+02 -.637E+02 -.923E+01 -.440E+02 0.684E+02 0.839E+01 0.217E+01 -.475E+01 0.860E+00 -.741E-05 0.241E-04 0.253E-04 0.113E+02 -.816E+02 0.141E+02 -.115E+02 0.866E+02 -.162E+02 0.163E+00 -.492E+01 0.215E+01 0.258E-05 -.373E-04 0.251E-04 0.442E+01 -.352E+02 -.734E+02 -.418E+01 0.358E+02 0.787E+02 -.230E+00 -.570E+00 -.532E+01 0.388E-06 -.122E-04 0.278E-04 0.624E+02 -.143E+02 -.556E+00 -.671E+02 0.120E+02 -.530E+00 0.474E+01 0.231E+01 0.109E+01 0.112E-04 -.313E-05 0.225E-04 -.358E+02 -.883E+02 0.870E+02 0.379E+02 0.945E+02 -.920E+02 -.210E+01 -.625E+01 0.507E+01 0.166E-04 0.142E-05 -.436E-04 -.371E+02 -.894E+02 -.718E+02 0.375E+02 0.954E+02 0.776E+02 -.364E+00 -.598E+01 -.576E+01 -.679E-05 -.639E-04 -.214E-04 -.458E+02 0.149E+02 0.512E+02 0.466E+02 -.150E+02 -.543E+02 -.722E+00 0.154E+00 0.301E+01 0.390E-04 0.130E-04 -.328E-05 -.706E+02 0.255E+02 -.192E+02 0.730E+02 -.263E+02 0.208E+02 -.242E+01 0.827E+00 -.172E+01 0.883E-05 -.630E-06 0.274E-04 0.380E+02 0.427E+02 -.623E+00 -.406E+02 -.440E+02 0.163E+01 0.263E+01 0.131E+01 -.100E+01 -.297E-04 -.940E-05 0.245E-04 0.753E+01 0.499E+00 0.517E+02 -.808E+01 0.137E+01 -.542E+02 0.544E+00 -.182E+01 0.250E+01 -.298E-05 0.181E-04 -.163E-04 0.384E+02 -.289E+01 -.273E+02 -.407E+02 0.488E+01 0.276E+02 0.232E+01 -.201E+01 -.259E+00 0.264E-04 -.930E-05 0.429E-04 0.186E+02 0.566E+02 -.251E+02 -.197E+02 -.596E+02 0.255E+02 0.108E+01 0.290E+01 -.441E+00 0.241E-04 0.185E-04 0.188E-04 -.254E+02 -.595E+02 -.554E+02 0.267E+02 0.675E+02 0.574E+02 -.112E+01 -.732E+01 -.179E+01 -.158E-04 -.139E-03 -.292E-04 -.754E+02 0.588E+02 -.457E+02 0.821E+02 -.638E+02 0.476E+02 -.595E+01 0.455E+01 -.166E+01 -.110E-03 0.937E-04 -.400E-04 -.699E+02 0.116E+02 0.640E+02 0.748E+02 -.102E+02 -.686E+02 -.511E+01 -.148E+01 0.465E+01 0.902E-04 0.431E-04 -.418E-04 -.345E+02 0.827E+02 -.323E+02 0.363E+02 -.878E+02 0.363E+02 -.192E+01 0.529E+01 -.416E+01 0.375E-04 -.431E-04 0.794E-04 ----------------------------------------------------------------------------------------------- 0.397E+02 -.599E+02 -.351E+02 0.227E-12 0.284E-12 -.519E-12 -.398E+02 0.598E+02 0.352E+02 0.775E-03 -.708E-03 0.256E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15616 10.57895 4.64361 0.043022 -0.015585 -0.005409 7.70868 7.96870 3.92390 0.045944 -0.020694 -0.001125 3.80241 9.14950 3.16941 0.014634 -0.002741 0.009606 19.65839 12.74709 7.53866 -0.016605 0.095492 0.040808 16.76477 11.58605 7.58521 -0.060001 0.064384 -0.066067 18.15173 15.49103 7.54161 -0.019675 -0.019704 -0.007431 7.77482 9.83247 4.02479 -0.158219 -0.059386 -0.146653 4.75060 10.74253 3.43409 0.022630 -0.000470 0.021015 10.52168 10.82212 5.16693 -0.162343 -0.033438 -0.002762 13.18875 9.52183 5.16479 0.014014 -0.028325 -0.016643 10.95500 8.47976 7.03021 -0.012628 -0.054449 0.057571 18.47022 11.47075 6.83356 0.068338 -0.138323 0.090854 19.57784 14.48140 6.86619 0.006024 -0.005459 0.019176 19.38403 8.41504 6.77021 0.052335 0.097813 0.162801 17.43451 6.38660 5.70326 -0.037299 0.200113 0.258013 17.27278 7.28934 8.62004 0.484156 0.296867 0.655893 8.14608 10.47351 2.54596 0.032414 0.009837 0.004217 8.97420 10.23860 5.07829 0.237621 0.098106 0.123745 5.47691 11.25430 2.01438 -0.005163 0.031000 -0.013920 3.69448 11.96375 3.85322 -0.020638 0.001622 -0.002211 18.37319 11.63811 5.19216 -0.029626 -0.049559 -0.028596 19.07474 9.97542 7.19064 -0.045184 0.057753 -0.044940 19.44973 14.26076 5.21003 -0.014035 -0.004777 -0.001937 21.00346 15.31744 7.09115 -0.002373 -0.016416 -0.007543 11.56314 9.56728 5.79206 0.007829 -0.019945 -0.003920 10.06965 9.22437 8.31216 0.037399 0.031986 -0.003304 13.84943 11.11277 5.25035 0.075427 0.074498 -0.063343 18.02741 7.37280 7.04403 -0.105551 -0.181827 -0.285163 18.35938 7.68763 9.93816 -1.388427 -0.429261 -0.925002 18.46059 5.12967 5.13579 0.395111 -0.323421 -0.024881 5.80787 10.00992 5.52220 -0.003689 0.001560 0.025397 6.39474 11.59641 5.00175 -0.015443 0.004129 -0.000257 7.39049 10.89601 2.08737 -0.015923 -0.019205 0.011799 7.55115 7.50124 4.90700 -0.009701 0.011425 0.017989 8.66043 7.58504 3.52292 -0.024441 0.009777 0.002912 6.90684 7.63326 3.24954 -0.015172 -0.008310 -0.013999 3.01130 9.27905 2.41567 -0.017891 -0.005458 -0.010834 3.33158 8.79644 4.10040 -0.002122 -0.000580 -0.003157 4.47317 8.35160 2.81578 -0.007391 0.004397 0.003598 4.92030 11.72561 1.37417 0.004138 -0.005193 0.003453 2.84109 11.71179 4.23774 0.008950 0.003375 -0.006060 11.01362 11.22680 3.82410 0.019438 0.012917 -0.048749 10.48183 11.99718 6.08339 -0.011883 0.007349 0.016652 13.90839 8.47188 5.95010 0.007468 -0.014021 0.011601 13.24898 9.16887 3.71468 -0.016626 -0.001805 -0.005518 10.01532 7.49557 6.42203 -0.005550 -0.009887 -0.007812 12.14085 7.79078 7.61745 -0.028807 0.033544 -0.011011 9.12207 9.55117 8.13637 -0.015906 -0.009734 -0.006742 10.54015 9.84606 8.96767 -0.003971 -0.023305 -0.018317 14.54651 11.41236 4.57052 -0.031500 -0.036273 0.004562 14.00823 11.56799 6.14509 -0.006353 0.010190 0.053232 19.53795 12.77583 8.63596 0.015664 0.006766 -0.015561 20.68246 12.38349 7.34717 0.025788 -0.030214 -0.009048 18.75835 12.47209 4.85410 0.015344 0.059266 -0.016589 16.75672 11.40220 8.66851 0.038618 -0.013019 0.031541 16.11540 10.83576 7.10867 -0.020962 -0.005272 0.018932 16.32099 12.57952 7.40366 0.018918 -0.049324 0.012021 18.12989 16.49808 7.09738 -0.001664 0.006365 0.002439 18.21383 15.60426 8.63589 0.010593 -0.001398 -0.018132 17.18782 15.00885 7.31631 0.017206 0.007932 0.003275 19.69637 15.00487 4.63866 0.003993 0.010656 -0.006936 21.01702 16.00894 7.76969 0.002323 0.012652 0.010528 19.72444 8.31505 5.32245 0.021140 -0.012696 -0.075292 20.55958 8.01018 7.59730 -0.013954 -0.003364 -0.039752 16.17914 5.76167 6.20778 -0.018393 -0.005338 0.001461 17.19033 7.25069 4.52034 -0.009812 0.050879 -0.057692 16.15501 8.27229 8.74123 -0.004386 -0.022139 -0.022550 16.77611 5.90262 8.81538 -0.026084 -0.086810 -0.003835 18.51822 8.64814 10.16444 0.206657 0.685380 0.209955 19.14045 7.10342 10.14445 0.740354 -0.425004 0.213827 19.20928 5.34952 4.47485 -0.167633 -0.028259 0.118905 18.75130 4.36401 5.75216 -0.120466 0.222363 -0.169084 ----------------------------------------------------------------------------------- total drift: -0.042097 -0.030457 0.034867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4733906355 eV energy without entropy= -383.5221387852 energy(sigma->0) = -383.48964002 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.192 7 0.667 0.962 0.336 1.964 8 0.672 0.958 0.318 1.949 9 0.677 0.961 0.265 1.903 10 0.679 0.985 0.240 1.903 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.958 0.317 1.948 14 0.674 0.967 0.275 1.916 15 0.679 0.982 0.236 1.897 16 0.679 0.972 0.230 1.881 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.951 0.010 4.205 22 1.234 2.975 0.005 4.214 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.964 2.232 0.014 3.210 27 0.964 2.236 0.014 3.214 28 0.974 2.197 0.006 3.177 29 0.961 2.250 0.014 3.225 30 0.964 2.229 0.014 3.207 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 0.162 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 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 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 0.151 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 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.149 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 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.165 0.004 0.000 0.170 70 0.167 0.004 0.000 0.171 71 0.160 0.004 0.000 0.164 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.11 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 701.114 User time (sec): 612.427 System time (sec): 88.688 Elapsed time (sec): 703.616 Maximum memory used (kb): 1304656. Average memory used (kb): N/A Minor page faults: 382654 Major page faults: 0 Voluntary context switches: 12651