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 03:49:40 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 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 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 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- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.73 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.765 0.474- 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 0.462 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.369 0.470- 14 1.74 16 1.76 15 1.76 29 0.611 0.384 0.663- 70 1.01 69 1.01 16 1.73 30 0.616 0.257 0.343- 71 1.02 72 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 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 0.380 0.234- 2 1.10 36 0.230 0.382 0.216- 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 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.570 0.576- 5 1.10 56 0.537 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 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 0.656 0.750 0.310- 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 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.414 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.432 0.678- 29 1.01 70 0.638 0.355 0.676- 29 1.01 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.205103850 0.528757230 0.309818960 0.257040210 0.398539110 0.261092110 0.126835740 0.457478860 0.211117130 0.655131540 0.637149110 0.502784770 0.558568270 0.579400720 0.504279760 0.605155700 0.774259210 0.502745410 0.259028500 0.491714610 0.268065860 0.158373660 0.537199940 0.228880420 0.350523430 0.540938820 0.344146730 0.439656090 0.476417810 0.344759130 0.364902890 0.423851860 0.468563630 0.615629120 0.573313660 0.455015320 0.652715260 0.723806730 0.457969510 0.645969250 0.420675770 0.451273910 0.581073660 0.319220960 0.380771140 0.575864980 0.365031070 0.575624450 0.271612280 0.524728970 0.170182620 0.299012290 0.511961560 0.338929110 0.182831510 0.562924740 0.134512690 0.123056480 0.598354930 0.255907630 0.613188540 0.581606370 0.345387880 0.635400050 0.498558290 0.479236280 0.648415210 0.712993260 0.347488750 0.700316470 0.765221070 0.473521280 0.385265710 0.478050970 0.385799510 0.335696700 0.461552080 0.553961070 0.461631540 0.556111080 0.350889790 0.600654860 0.368506640 0.469563380 0.611297420 0.383987720 0.662735490 0.615964800 0.256521260 0.343405980 0.193483700 0.500135360 0.368286680 0.212960750 0.579604120 0.333937540 0.246129630 0.544941790 0.139421710 0.251879720 0.375485280 0.326888550 0.288765540 0.379508480 0.234321820 0.230274600 0.381504250 0.216344570 0.100341160 0.463712620 0.161034400 0.111283320 0.439750200 0.273286510 0.149245670 0.417674360 0.187503590 0.164348280 0.586151070 0.091384250 0.094666140 0.585942640 0.281933890 0.366913850 0.560976940 0.254251100 0.349364150 0.599822450 0.405211820 0.463662770 0.423966840 0.397355800 0.441762050 0.459026450 0.247950250 0.333446680 0.374700490 0.428231920 0.404371000 0.389551290 0.507786580 0.304093490 0.478037360 0.542888950 0.351672140 0.492059370 0.597900290 0.484554490 0.571049320 0.304962350 0.467373640 0.578349110 0.410784650 0.651002940 0.638647840 0.575880930 0.689206710 0.618443420 0.490309530 0.625601340 0.623866110 0.323473010 0.558631680 0.569558080 0.576431930 0.536588450 0.542363610 0.472433440 0.544082210 0.629324580 0.493215860 0.604404730 0.824661160 0.473296950 0.607198080 0.779804230 0.575681230 0.573084240 0.750108260 0.487551530 0.656483840 0.750369870 0.309527020 0.700687650 0.800181290 0.518214340 0.657455010 0.415612020 0.354605860 0.685144610 0.400306280 0.506202360 0.539297310 0.287397930 0.413799000 0.572893640 0.362161000 0.301370390 0.538694430 0.414428860 0.582282260 0.558791000 0.295646870 0.587681490 0.617636390 0.432468080 0.677785030 0.638106400 0.354871100 0.676038870 0.640635830 0.267616750 0.299223170 0.625542570 0.218681370 0.384706970 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) 0.20510385 0.52875723 0.30981896 0.25704021 0.39853911 0.26109211 0.12683574 0.45747886 0.21111713 0.65513154 0.63714911 0.50278477 0.55856827 0.57940072 0.50427976 0.60515570 0.77425921 0.50274541 0.25902850 0.49171461 0.26806586 0.15837366 0.53719994 0.22888042 0.35052343 0.54093882 0.34414673 0.43965609 0.47641781 0.34475913 0.36490289 0.42385186 0.46856363 0.61562912 0.57331366 0.45501532 0.65271526 0.72380673 0.45796951 0.64596925 0.42067577 0.45127391 0.58107366 0.31922096 0.38077114 0.57586498 0.36503107 0.57562445 0.27161228 0.52472897 0.17018262 0.29901229 0.51196156 0.33892911 0.18283151 0.56292474 0.13451269 0.12305648 0.59835493 0.25590763 0.61318854 0.58160637 0.34538788 0.63540005 0.49855829 0.47923628 0.64841521 0.71299326 0.34748875 0.70031647 0.76522107 0.47352128 0.38526571 0.47805097 0.38579951 0.33569670 0.46155208 0.55396107 0.46163154 0.55611108 0.35088979 0.60065486 0.36850664 0.46956338 0.61129742 0.38398772 0.66273549 0.61596480 0.25652126 0.34340598 0.19348370 0.50013536 0.36828668 0.21296075 0.57960412 0.33393754 0.24612963 0.54494179 0.13942171 0.25187972 0.37548528 0.32688855 0.28876554 0.37950848 0.23432182 0.23027460 0.38150425 0.21634457 0.10034116 0.46371262 0.16103440 0.11128332 0.43975020 0.27328651 0.14924567 0.41767436 0.18750359 0.16434828 0.58615107 0.09138425 0.09466614 0.58594264 0.28193389 0.36691385 0.56097694 0.25425110 0.34936415 0.59982245 0.40521182 0.46366277 0.42396684 0.39735580 0.44176205 0.45902645 0.24795025 0.33344668 0.37470049 0.42823192 0.40437100 0.38955129 0.50778658 0.30409349 0.47803736 0.54288895 0.35167214 0.49205937 0.59790029 0.48455449 0.57104932 0.30496235 0.46737364 0.57834911 0.41078465 0.65100294 0.63864784 0.57588093 0.68920671 0.61844342 0.49030953 0.62560134 0.62386611 0.32347301 0.55863168 0.56955808 0.57643193 0.53658845 0.54236361 0.47243344 0.54408221 0.62932458 0.49321586 0.60440473 0.82466116 0.47329695 0.60719808 0.77980423 0.57568123 0.57308424 0.75010826 0.48755153 0.65648384 0.75036987 0.30952702 0.70068765 0.80018129 0.51821434 0.65745501 0.41561202 0.35460586 0.68514461 0.40030628 0.50620236 0.53929731 0.28739793 0.41379900 0.57289364 0.36216100 0.30137039 0.53869443 0.41442886 0.58228226 0.55879100 0.29564687 0.58768149 0.61763639 0.43246808 0.67778503 0.63810640 0.35487110 0.67603887 0.64063583 0.26761675 0.29922317 0.62554257 0.21868137 0.38470697 position of ions in cartesian coordinates (Angst): 6.15311550 10.57514460 4.64728440 7.71120630 7.97078220 3.91638165 3.80507220 9.14957720 3.16675695 19.65394620 12.74298220 7.54177155 16.75704810 11.58801440 7.56419640 18.15467100 15.48518420 7.54118115 7.77085500 9.83429220 4.02098790 4.75120980 10.74399880 3.43320630 10.51570290 10.81877640 5.16220095 13.18968270 9.52835620 5.17138695 10.94708670 8.47703720 7.02845445 18.46887360 11.46627320 6.82522980 19.58145780 14.47613460 6.86954265 19.37907750 8.41351540 6.76910865 17.43220980 6.38441920 5.71156710 17.27594940 7.30062140 8.63436675 8.14836840 10.49457940 2.55273930 8.97036870 10.23923120 5.08393665 5.48494530 11.25849480 2.01769035 3.69169440 11.96709860 3.83861445 18.39565620 11.63212740 5.18081820 19.06200150 9.97116580 7.18854420 19.45245630 14.25986520 5.21233125 21.00949410 15.30442140 7.10281920 11.55797130 9.56101940 5.78699265 10.07090100 9.23104160 8.30941605 13.84894620 11.12222160 5.26334685 18.01964580 7.37013280 7.04345070 18.33892260 7.67975440 9.94103235 18.47894400 5.13042520 5.15108970 5.80451100 10.00270720 5.52430020 6.38882250 11.59208240 5.00906310 7.38388890 10.89883580 2.09132565 7.55639160 7.50970560 4.90332825 8.66296620 7.59016960 3.51482730 6.90823800 7.63008500 3.24516855 3.01023480 9.27425240 2.41551600 3.33849960 8.79500400 4.09929765 4.47737010 8.35348720 2.81255385 4.93044840 11.72302140 1.37076375 2.83998420 11.71885280 4.22900835 11.00741550 11.21953880 3.81376650 10.48092450 11.99644900 6.07817730 13.90988310 8.47933680 5.96033700 13.25286150 9.18052900 3.71925375 10.00340040 7.49400980 6.42347880 12.13113000 7.79102580 7.61679870 9.12280470 9.56074720 8.14333425 10.55016420 9.84118740 8.96850435 14.53663470 11.42098640 4.57443525 14.02120920 11.56698220 6.16176975 19.53008820 12.77295680 8.63821395 20.67620130 12.36886840 7.35464295 18.76804020 12.47732220 4.85209515 16.75895040 11.39116160 8.64647895 16.09765350 10.84727220 7.08650160 16.32246630 12.58649160 7.39823790 18.13214190 16.49322320 7.09945425 18.21594240 15.59608460 8.63521845 17.19252720 15.00216520 7.31327295 19.69451520 15.00739740 4.64290530 21.02062950 16.00362580 7.77321510 19.72365030 8.31224040 5.31908790 20.55433830 8.00612560 7.59303540 16.17891930 5.74795860 6.20698500 17.18680920 7.24322000 4.52055585 16.16083290 8.28857720 8.73423390 16.76373000 5.91293740 8.81522235 18.52909170 8.64936160 10.16677545 19.14319200 7.09742200 10.14058305 19.21907490 5.35233500 4.48834755 18.76627710 4.37362740 5.77060455 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2389 Maximum index for augmentation-charges 1427 (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) : 0.1448053E+04 (-0.4419294E+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 = 13991.50971116 -Hartree energ DENC = -19509.95581003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77478110 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00786133 eigenvalues EBANDS = -1103.13335968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.05313606 eV energy without entropy = 1448.04527472 energy(sigma->0) = 1448.05051561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223609E+04 (-0.1146956E+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 = 13991.50971116 -Hartree energ DENC = -19509.95581003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77478110 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05684070 eigenvalues EBANDS = -2326.79090789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.44456722 eV energy without entropy = 224.38772652 energy(sigma->0) = 224.42562032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873164E+03 (-0.5841861E+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 = 13991.50971116 -Hartree energ DENC = -19509.95581003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77478110 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03495428 eigenvalues EBANDS = -2914.08546579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.87187711 eV energy without entropy = -362.90683139 energy(sigma->0) = -362.88352854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7059726E+02 (-0.7035962E+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 = 13991.50971116 -Hartree energ DENC = -19509.95581003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77478110 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03931192 eigenvalues EBANDS = -2984.68707877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46913244 eV energy without entropy = -433.50844436 energy(sigma->0) = -433.48223641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583819E+01 (-0.1581225E+01) number of electron 184.0000034 magnetization augmentation part 8.2867319 magnetization Broyden mixing: rms(total) = 0.42608E+01 rms(broyden)= 0.42583E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -19509.95581003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77478110 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03946397 eigenvalues EBANDS = -2986.27104950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05295113 eV energy without entropy = -435.09241510 energy(sigma->0) = -435.06610578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596594E+02 (-0.1480364E+02) number of electron 184.0000030 magnetization augmentation part 6.3925990 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -19938.67811229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08633355 PAW double counting = 10120.73282866 -9975.24117555 entropy T*S EENTRO = 0.05208583 eigenvalues EBANDS = -2531.79038393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08700698 eV energy without entropy = -389.13909280 energy(sigma->0) = -389.10436892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3464917E+01 (-0.1351586E+01) number of electron 184.0000030 magnetization augmentation part 6.1009819 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20081.45952708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.29331568 PAW double counting = 15012.20460726 -14867.43367135 entropy T*S EENTRO = 0.03274692 eigenvalues EBANDS = -2393.01097783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62208965 eV energy without entropy = -385.65483657 energy(sigma->0) = -385.63300529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1479959E+01 (-0.2067797E+00) number of electron 184.0000031 magnetization augmentation part 6.1953241 magnetization Broyden mixing: rms(total) = 0.43176E+00 rms(broyden)= 0.43169E+00 rms(prec ) = 0.45108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.2636 1.0726 1.0726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20154.69427034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28689772 PAW double counting = 17229.75519474 -17085.19523613 entropy T*S EENTRO = 0.04976636 eigenvalues EBANDS = -2322.09589938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14213028 eV energy without entropy = -384.19189663 energy(sigma->0) = -384.15871906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5532169E+00 (-0.1077117E+00) number of electron 184.0000030 magnetization augmentation part 6.1690635 magnetization Broyden mixing: rms(total) = 0.11712E+00 rms(broyden)= 0.11698E+00 rms(prec ) = 0.13611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.3092 1.0574 0.9579 0.9579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20237.02156079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45130538 PAW double counting = 18902.45123405 -18758.19464651 entropy T*S EENTRO = 0.03889273 eigenvalues EBANDS = -2243.06555500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58891339 eV energy without entropy = -383.62780612 energy(sigma->0) = -383.60187763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6845425E-01 (-0.1311982E-01) number of electron 184.0000030 magnetization augmentation part 6.1585816 magnetization Broyden mixing: rms(total) = 0.91579E-01 rms(broyden)= 0.91522E-01 rms(prec ) = 0.10856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 2.2657 1.2536 0.8536 0.9672 0.9672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20255.56067672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97286776 PAW double counting = 18990.10296449 -18845.82266336 entropy T*S EENTRO = 0.04616296 eigenvalues EBANDS = -2225.01053103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52045914 eV energy without entropy = -383.56662211 energy(sigma->0) = -383.53584680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2138314E-01 (-0.1578842E-01) number of electron 184.0000031 magnetization augmentation part 6.1582294 magnetization Broyden mixing: rms(total) = 0.82781E-01 rms(broyden)= 0.82610E-01 rms(prec ) = 0.98223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 2.2557 1.3742 0.9997 0.9997 0.6433 0.6433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20267.84845017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16545998 PAW double counting = 18979.72452907 -18835.39196516 entropy T*S EENTRO = 0.05153779 eigenvalues EBANDS = -2212.95160426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49907600 eV energy without entropy = -383.55061379 energy(sigma->0) = -383.51625527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2032116E-01 (-0.2607474E-02) number of electron 184.0000030 magnetization augmentation part 6.1552945 magnetization Broyden mixing: rms(total) = 0.59366E-01 rms(broyden)= 0.59188E-01 rms(prec ) = 0.73716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 1.9839 1.9839 1.0943 1.0943 0.5945 0.5945 0.5175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20276.89448899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34894897 PAW double counting = 18983.82142636 -18839.46543206 entropy T*S EENTRO = 0.05116749 eigenvalues EBANDS = -2204.09179337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47875484 eV energy without entropy = -383.52992234 energy(sigma->0) = -383.49581068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9573485E-02 (-0.5176226E-02) number of electron 184.0000030 magnetization augmentation part 6.1559356 magnetization Broyden mixing: rms(total) = 0.65161E-01 rms(broyden)= 0.65014E-01 rms(prec ) = 0.78098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 2.3781 2.3781 1.1081 1.1081 0.8623 0.8041 0.8041 0.2966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20288.89326453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53529831 PAW double counting = 18963.88641626 -18819.49302803 entropy T*S EENTRO = 0.05310240 eigenvalues EBANDS = -2192.30912254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46918136 eV energy without entropy = -383.52228376 energy(sigma->0) = -383.48688216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1247462E-01 (-0.2903676E-02) number of electron 184.0000031 magnetization augmentation part 6.1518203 magnetization Broyden mixing: rms(total) = 0.57360E-01 rms(broyden)= 0.57153E-01 rms(prec ) = 0.66102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1220 2.4330 2.4330 1.0933 1.0933 0.7905 0.7905 0.5793 0.5793 0.3063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20307.57135606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85248168 PAW double counting = 18956.66762155 -18812.23804345 entropy T*S EENTRO = 0.04884355 eigenvalues EBANDS = -2173.96767076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45670674 eV energy without entropy = -383.50555029 energy(sigma->0) = -383.47298793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1751415E-02 (-0.1222055E-02) number of electron 184.0000030 magnetization augmentation part 6.1506801 magnetization Broyden mixing: rms(total) = 0.23376E-01 rms(broyden)= 0.23174E-01 rms(prec ) = 0.32524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1692 2.9852 2.5393 1.1368 1.1368 1.0808 0.7149 0.7149 0.5430 0.5430 0.2970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20311.47464832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90267598 PAW double counting = 18948.81696434 -18804.38274950 entropy T*S EENTRO = 0.05017470 eigenvalues EBANDS = -2170.11878928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45495533 eV energy without entropy = -383.50513002 energy(sigma->0) = -383.47168023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3898890E-02 (-0.1129595E-02) number of electron 184.0000031 magnetization augmentation part 6.1502623 magnetization Broyden mixing: rms(total) = 0.31876E-01 rms(broyden)= 0.31759E-01 rms(prec ) = 0.37156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 3.1918 2.5235 1.1978 1.1978 1.0183 1.0183 0.6781 0.6781 0.4105 0.4105 0.2948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20323.32043441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05405841 PAW double counting = 18932.31119667 -18787.85571131 entropy T*S EENTRO = 0.05010617 eigenvalues EBANDS = -2158.44948650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45885422 eV energy without entropy = -383.50896039 energy(sigma->0) = -383.47555627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4735479E-02 (-0.4219974E-03) number of electron 184.0000030 magnetization augmentation part 6.1492747 magnetization Broyden mixing: rms(total) = 0.19000E-01 rms(broyden)= 0.18894E-01 rms(prec ) = 0.23656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 3.4288 2.4946 1.2799 1.2799 0.9882 0.9882 0.9168 0.6336 0.6336 0.4558 0.4558 0.2940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20328.33160412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09673096 PAW double counting = 18922.06160592 -18777.60364097 entropy T*S EENTRO = 0.05042712 eigenvalues EBANDS = -2153.48852535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46358970 eV energy without entropy = -383.51401681 energy(sigma->0) = -383.48039873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9132275E-02 (-0.1502308E-03) number of electron 184.0000030 magnetization augmentation part 6.1493254 magnetization Broyden mixing: rms(total) = 0.13641E-01 rms(broyden)= 0.13630E-01 rms(prec ) = 0.17263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 4.2862 2.5018 2.0922 1.0718 1.0718 1.1349 1.1349 0.9888 0.6495 0.6495 0.4170 0.4170 0.2948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20334.55542186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13901281 PAW double counting = 18915.75960263 -18771.29882933 entropy T*S EENTRO = 0.05039536 eigenvalues EBANDS = -2147.31889834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47272197 eV energy without entropy = -383.52311733 energy(sigma->0) = -383.48952042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1327486E-01 (-0.4059452E-03) number of electron 184.0000030 magnetization augmentation part 6.1482531 magnetization Broyden mixing: rms(total) = 0.75124E-02 rms(broyden)= 0.74710E-02 rms(prec ) = 0.91569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 5.7063 2.7108 2.4439 1.1152 1.1152 1.0685 0.9635 0.9635 0.8591 0.6624 0.6624 0.4231 0.4231 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20343.33069630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18758516 PAW double counting = 18907.02140926 -18762.55898940 entropy T*S EENTRO = 0.04960190 eigenvalues EBANDS = -2138.60632422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48599683 eV energy without entropy = -383.53559873 energy(sigma->0) = -383.50253080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5850639E-02 (-0.1236912E-03) number of electron 184.0000030 magnetization augmentation part 6.1488053 magnetization Broyden mixing: rms(total) = 0.60430E-02 rms(broyden)= 0.60382E-02 rms(prec ) = 0.69586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 5.7890 2.6808 2.4579 1.0746 1.0746 1.0897 1.0359 1.0359 0.6728 0.6728 0.6819 0.5408 0.4189 0.4189 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20346.33412010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19599237 PAW double counting = 18904.59503333 -18760.13107584 entropy T*S EENTRO = 0.04980372 eigenvalues EBANDS = -2135.61889770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49184747 eV energy without entropy = -383.54165119 energy(sigma->0) = -383.50844871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2188781E-02 (-0.1220999E-04) number of electron 184.0000030 magnetization augmentation part 6.1487899 magnetization Broyden mixing: rms(total) = 0.54705E-02 rms(broyden)= 0.54699E-02 rms(prec ) = 0.63368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 5.8718 2.6369 2.4868 1.1592 1.1020 1.1020 0.9449 0.9449 0.9585 0.9585 0.8502 0.6564 0.6564 0.4212 0.4212 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20346.60941637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19457407 PAW double counting = 18906.66772088 -18762.20338017 entropy T*S EENTRO = 0.04981430 eigenvalues EBANDS = -2135.34476572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49403625 eV energy without entropy = -383.54385055 energy(sigma->0) = -383.51064101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5735844E-02 (-0.3276074E-04) number of electron 184.0000030 magnetization augmentation part 6.1487816 magnetization Broyden mixing: rms(total) = 0.22181E-02 rms(broyden)= 0.22044E-02 rms(prec ) = 0.30067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 6.6713 3.0241 2.3271 1.9062 1.2949 1.2949 1.0938 1.0938 0.8553 0.8553 0.7959 0.7959 0.6581 0.6581 0.4210 0.4210 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20347.17849646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18629346 PAW double counting = 18913.81118870 -18769.34565374 entropy T*S EENTRO = 0.04963191 eigenvalues EBANDS = -2134.77415272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49977209 eV energy without entropy = -383.54940400 energy(sigma->0) = -383.51631606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5596644E-02 (-0.3768797E-04) number of electron 184.0000030 magnetization augmentation part 6.1485782 magnetization Broyden mixing: rms(total) = 0.31953E-02 rms(broyden)= 0.31903E-02 rms(prec ) = 0.35021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4909 7.2181 3.3574 2.3464 2.3464 1.2000 1.2000 1.1443 1.1443 0.9388 0.9388 0.8572 0.8572 0.8335 0.6588 0.6588 0.4210 0.4210 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20347.98948897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17705853 PAW double counting = 18918.82467402 -18774.35845440 entropy T*S EENTRO = 0.04953071 eigenvalues EBANDS = -2133.96010538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50536874 eV energy without entropy = -383.55489944 energy(sigma->0) = -383.52187897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1509220E-02 (-0.6326459E-05) number of electron 184.0000030 magnetization augmentation part 6.1484080 magnetization Broyden mixing: rms(total) = 0.21224E-02 rms(broyden)= 0.21210E-02 rms(prec ) = 0.23792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 7.5255 3.8830 2.4485 2.4485 1.2906 1.2906 1.2050 1.2050 1.0014 1.0014 0.9561 0.8427 0.8427 0.7976 0.6579 0.6579 0.4209 0.4209 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20348.23467013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17510370 PAW double counting = 18917.42336101 -18772.95720630 entropy T*S EENTRO = 0.04952156 eigenvalues EBANDS = -2133.71440454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50687796 eV energy without entropy = -383.55639951 energy(sigma->0) = -383.52338514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1357142E-02 (-0.7811198E-05) number of electron 184.0000030 magnetization augmentation part 6.1484660 magnetization Broyden mixing: rms(total) = 0.11064E-02 rms(broyden)= 0.11054E-02 rms(prec ) = 0.12851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5457 7.7334 4.2861 2.4552 2.4552 1.4015 1.4015 1.1776 1.1776 1.1408 0.9581 0.9581 0.8716 0.8716 0.7861 0.7861 0.6580 0.6580 0.2949 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20348.28527583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17081327 PAW double counting = 18915.82321731 -18771.35721544 entropy T*S EENTRO = 0.04955881 eigenvalues EBANDS = -2133.66074996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50823510 eV energy without entropy = -383.55779391 energy(sigma->0) = -383.52475470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4177319E-03 (-0.7167933E-06) number of electron 184.0000030 magnetization augmentation part 6.1484445 magnetization Broyden mixing: rms(total) = 0.78704E-03 rms(broyden)= 0.78662E-03 rms(prec ) = 0.92423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6051 8.1163 4.6026 2.6040 2.6040 1.6109 1.6109 1.2133 1.2133 1.1249 1.0848 1.0848 0.9256 0.9256 0.8534 0.8534 0.8269 0.6582 0.6582 0.2949 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20348.35133831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17083440 PAW double counting = 18915.91923255 -18771.45343313 entropy T*S EENTRO = 0.04957114 eigenvalues EBANDS = -2133.59493622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50865283 eV energy without entropy = -383.55822397 energy(sigma->0) = -383.52517654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5482012E-03 (-0.2538165E-05) number of electron 184.0000030 magnetization augmentation part 6.1484939 magnetization Broyden mixing: rms(total) = 0.57214E-03 rms(broyden)= 0.57007E-03 rms(prec ) = 0.64842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6082 8.2406 5.0919 2.6247 2.5272 1.3129 1.3129 1.4777 1.4777 1.4182 1.0393 1.0393 0.9758 0.9758 0.8591 0.8591 0.8779 0.8166 0.6582 0.6582 0.2949 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20348.41661139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17035082 PAW double counting = 18914.47792046 -18770.01209532 entropy T*S EENTRO = 0.04961517 eigenvalues EBANDS = -2133.52979753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50920103 eV energy without entropy = -383.55881620 energy(sigma->0) = -383.52573942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1248762E-03 (-0.3547810E-06) number of electron 184.0000030 magnetization augmentation part 6.1484663 magnetization Broyden mixing: rms(total) = 0.39975E-03 rms(broyden)= 0.39732E-03 rms(prec ) = 0.45491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6005 8.2398 5.1878 2.6398 2.5195 1.6379 1.6379 1.3261 1.3261 1.2437 1.2437 1.1183 1.1183 0.9211 0.9211 0.8515 0.8515 0.6582 0.6582 0.7877 0.7877 0.2949 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20348.43897343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17098680 PAW double counting = 18914.77460669 -18770.30900006 entropy T*S EENTRO = 0.04963123 eigenvalues EBANDS = -2133.50799389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50932591 eV energy without entropy = -383.55895714 energy(sigma->0) = -383.52586965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9042142E-04 (-0.3329946E-06) number of electron 184.0000030 magnetization augmentation part 6.1484245 magnetization Broyden mixing: rms(total) = 0.40024E-03 rms(broyden)= 0.39982E-03 rms(prec ) = 0.44038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6476 8.4689 5.6798 3.0836 2.3876 2.3521 1.5359 1.3201 1.3201 1.2750 1.2750 1.0815 1.0815 0.9676 0.9676 0.8618 0.8618 0.8658 0.8658 0.8369 0.6582 0.6582 0.2949 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20348.45650095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17128137 PAW double counting = 18914.95645107 -18770.49090710 entropy T*S EENTRO = 0.04962433 eigenvalues EBANDS = -2133.49078180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50941633 eV energy without entropy = -383.55904066 energy(sigma->0) = -383.52595777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8407155E-04 (-0.2305195E-06) number of electron 184.0000030 magnetization augmentation part 6.1484259 magnetization Broyden mixing: rms(total) = 0.23754E-03 rms(broyden)= 0.23741E-03 rms(prec ) = 0.26594E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6703 8.6036 5.8675 3.3364 2.4809 2.4809 1.5898 1.5898 1.2532 1.2532 1.1995 1.0818 1.0818 1.0720 1.0720 0.9776 0.9776 0.8669 0.8669 0.8268 0.8268 0.6582 0.6582 0.2949 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20348.47267481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17115631 PAW double counting = 18914.80144968 -18770.33587573 entropy T*S EENTRO = 0.04962032 eigenvalues EBANDS = -2133.47459292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50950040 eV energy without entropy = -383.55912072 energy(sigma->0) = -383.52604051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3501743E-04 (-0.1823698E-06) number of electron 184.0000030 magnetization augmentation part 6.1484544 magnetization Broyden mixing: rms(total) = 0.11592E-03 rms(broyden)= 0.11529E-03 rms(prec ) = 0.12963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7113 8.7613 6.2438 4.0104 2.6533 2.4706 1.7843 1.7843 1.1845 1.1845 1.2001 1.2001 1.2102 1.2102 0.9591 0.9591 0.8757 0.8757 0.9242 0.8616 0.8616 0.8252 0.6582 0.6582 0.2949 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20348.47639978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17096735 PAW double counting = 18914.84686875 -18770.38122867 entropy T*S EENTRO = 0.04960959 eigenvalues EBANDS = -2133.47076941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50953542 eV energy without entropy = -383.55914500 energy(sigma->0) = -383.52607195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.2449865E-04 (-0.1004904E-06) number of electron 184.0000030 magnetization augmentation part 6.1484527 magnetization Broyden mixing: rms(total) = 0.87103E-04 rms(broyden)= 0.86867E-04 rms(prec ) = 0.94814E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6926 8.7812 6.4198 4.1247 2.5659 2.4036 1.8483 1.8483 1.1851 1.1851 1.2587 1.2587 1.1693 1.1693 0.2949 0.4210 0.4210 0.6582 0.6582 1.1031 0.9418 0.9418 0.8803 0.8803 0.8777 0.8206 0.8206 0.7643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20348.48315604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17105639 PAW double counting = 18915.04875932 -18770.58310829 entropy T*S EENTRO = 0.04960703 eigenvalues EBANDS = -2133.46413507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50955992 eV energy without entropy = -383.55916694 energy(sigma->0) = -383.52609559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4004660E-05 (-0.3500009E-07) number of electron 184.0000030 magnetization augmentation part 6.1484527 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13991.50971116 -Hartree energ DENC = -20348.48443457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17108582 PAW double counting = 18915.03129064 -18770.56564742 entropy T*S EENTRO = 0.04960952 eigenvalues EBANDS = -2133.46288466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50956392 eV energy without entropy = -383.55917344 energy(sigma->0) = -383.52610043 -------------------------------------------------------------------------------------------------------- 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 -57.5858 2 -57.4236 3 -57.9670 4 -57.6511 5 -57.5689 6 -58.0271 7 -93.0675 8 -93.5226 9 -93.0613 10 -92.7938 11 -92.7763 12 -93.1767 13 -93.5790 14 -93.1337 15 -92.8325 16 -92.8057 17 -79.3703 18 -79.7157 19 -80.4296 20 -80.2469 21 -79.5060 22 -79.8039 23 -80.5017 24 -80.2999 25 -71.9829 26 -72.2296 27 -72.2545 28 -71.9422 29 -72.1609 30 -72.3356 31 -41.7016 32 -41.6076 33 -43.4161 34 -41.2202 35 -41.1744 36 -41.2814 37 -41.7656 38 -41.7990 39 -41.7346 40 -44.7506 41 -44.6870 42 -39.7603 43 -39.7351 44 -39.6974 45 -39.7661 46 -39.7214 47 -39.8065 48 -42.9236 49 -42.9361 50 -42.9143 51 -42.9720 52 -41.7670 53 -41.6818 54 -43.5441 55 -41.3796 56 -41.3158 57 -41.4559 58 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-5.8976 2.00001 89 -5.3994 2.05846 90 -5.3884 2.04823 91 -5.3519 1.98398 92 -5.3274 1.90931 93 -0.8344 -0.00000 94 -0.7651 -0.00000 95 -0.3727 -0.00000 96 -0.3371 -0.00000 97 -0.2046 -0.00000 98 -0.1090 -0.00000 99 -0.0573 -0.00000 100 -0.0369 -0.00000 101 0.1438 0.00000 102 0.2414 0.00000 103 0.2854 0.00000 104 0.3366 0.00000 105 0.3760 0.00000 106 0.4060 0.00000 107 0.5132 0.00000 108 0.5229 0.00000 109 0.5461 0.00000 110 0.6043 0.00000 111 0.6380 0.00000 112 0.6605 0.00000 113 0.6732 0.00000 114 0.7004 0.00000 115 0.7503 0.00000 116 0.7650 0.00000 117 0.8010 0.00000 118 0.8174 0.00000 119 0.8320 0.00000 120 0.8459 0.00000 121 0.9056 0.00000 122 0.9203 0.00000 123 0.9224 0.00000 124 1.0392 0.00000 125 1.0499 0.00000 126 1.0816 0.00000 127 1.0964 0.00000 128 1.1121 0.00000 129 1.1472 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.245 -3.069 0.101 0.202 -0.036 0.015 0.031 -0.006 -3.069 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5043.03253 3706.77960 5241.68475 607.04526 -453.10819 1365.52780 Hartree 7034.90949 5836.28824 7477.28701 508.70098 -380.27993 1321.60395 E(xc) -723.82233 -724.05804 -723.86915 0.27996 -0.29434 -0.09415 Local -14069.73913-11531.94268-14686.02516 -1107.86577 811.70890 -2689.16130 n-local -65.39730 -63.05367 -64.67902 -0.05523 -0.36144 -1.47487 augment 10.97457 10.21058 10.07216 -0.35935 1.46955 -0.04071 Kinetic 2746.14570 2742.06872 2721.42723 -7.60783 20.78277 3.57306 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1337283 -10.9445236 -11.3394298 0.1380176 -0.0826846 -0.0662207 in kB -1.9820230 -1.9483409 -2.0186419 0.0245698 -0.0147195 -0.0117886 external PRESSURE = -1.9830019 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 ----------------------------------------------------------------------------------------------- 0.948E+02 -.311E+02 -.107E+03 -.937E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 -.415E-05 -.187E-04 0.139E-04 0.537E+02 0.182E+03 0.273E+02 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0.308E-04 -.273E+02 -.583E+02 -.550E+02 0.286E+02 0.654E+02 0.567E+02 -.129E+01 -.695E+01 -.170E+01 -.529E-04 -.201E-03 -.451E-04 -.753E+02 0.574E+02 -.449E+02 0.812E+02 -.618E+02 0.465E+02 -.573E+01 0.422E+01 -.152E+01 -.182E-03 0.134E-03 -.531E-04 -.699E+02 0.114E+02 0.645E+02 0.750E+02 -.991E+01 -.693E+02 -.515E+01 -.153E+01 0.476E+01 0.966E-04 0.531E-04 -.629E-04 -.347E+02 0.828E+02 -.330E+02 0.366E+02 -.881E+02 0.373E+02 -.194E+01 0.536E+01 -.429E+01 0.375E-04 -.566E-04 0.836E-04 ----------------------------------------------------------------------------------------------- 0.393E+02 -.589E+02 -.325E+02 0.327E-12 0.284E-13 -.867E-12 -.394E+02 0.589E+02 0.325E+02 0.911E-03 0.477E-03 -.269E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15312 10.57514 4.64728 0.000391 -0.000065 -0.006367 7.71121 7.97078 3.91638 0.005625 -0.003063 0.000936 3.80507 9.14958 3.16676 0.002383 0.001440 0.003006 19.65395 12.74298 7.54177 -0.001947 0.009444 0.005869 16.75705 11.58801 7.56420 -0.003835 0.008874 -0.002983 18.15467 15.48518 7.54118 -0.005992 0.000216 -0.000502 7.77085 9.83429 4.02099 -0.023365 -0.000297 -0.017546 4.75121 10.74400 3.43321 -0.000052 0.000106 0.002966 10.51570 10.81878 5.16220 -0.028094 0.008695 -0.003294 13.18968 9.52836 5.17139 0.002736 -0.020366 -0.010550 10.94709 8.47704 7.02845 0.002714 -0.010331 0.007080 18.46887 11.46627 6.82523 0.009447 -0.029689 0.018503 19.58146 14.47613 6.86954 0.001668 -0.009368 0.002605 19.37908 8.41352 6.76911 0.007342 0.017357 0.063700 17.43221 6.38442 5.71157 0.009309 0.060335 0.070131 17.27595 7.30062 8.63437 0.124887 0.070488 0.168767 8.14837 10.49458 2.55274 0.007377 -0.010987 0.001413 8.97037 10.23923 5.08394 0.049573 0.017083 0.017176 5.48495 11.25849 2.01769 -0.008442 0.007141 -0.009811 3.69169 11.96710 3.83861 -0.005116 -0.003076 0.006324 18.39566 11.63213 5.18082 -0.010731 -0.003359 0.002712 19.06200 9.97117 7.18854 -0.001117 0.014814 -0.015108 19.45246 14.25987 5.21233 -0.001035 0.006928 -0.002261 21.00949 15.30442 7.10282 0.003107 -0.007117 -0.018128 11.55797 9.56102 5.78699 0.004382 0.011365 -0.009266 10.07090 9.23104 8.30942 0.014483 0.006232 0.007750 13.84895 11.12222 5.26335 0.010840 -0.001312 -0.029133 18.01965 7.37013 7.04345 -0.019946 -0.053295 -0.116292 18.33892 7.67975 9.94103 -0.284919 -0.067717 -0.177456 18.47894 5.13043 5.15109 0.055056 -0.071704 0.013774 5.80451 10.00271 5.52430 0.001857 0.005877 0.000416 6.38882 11.59208 5.00906 -0.000694 -0.002318 -0.002368 7.38389 10.89884 2.09133 -0.004681 -0.001444 -0.001985 7.55639 7.50971 4.90333 -0.004292 -0.001030 0.001483 8.66297 7.59017 3.51483 -0.005439 -0.001324 0.002005 6.90824 7.63008 3.24517 -0.003750 -0.002559 -0.001349 3.01023 9.27425 2.41552 -0.003140 0.001430 -0.002581 3.33850 8.79500 4.09930 -0.004367 -0.000454 0.000451 4.47737 8.35349 2.81255 -0.002651 -0.001060 0.000387 4.93045 11.72302 1.37076 0.000896 -0.004047 0.007180 2.83998 11.71885 4.22901 0.005879 -0.000793 -0.000767 11.00742 11.21954 3.81377 -0.000598 -0.001881 0.010682 10.48092 11.99645 6.07818 -0.001727 -0.010300 -0.004567 13.90988 8.47934 5.96034 -0.003668 0.003969 -0.007767 13.25286 9.18053 3.71925 -0.005204 0.000860 0.011490 10.00340 7.49401 6.42348 -0.000153 -0.002837 -0.003286 12.13113 7.79103 7.61680 -0.000682 0.003459 0.000410 9.12280 9.56075 8.14333 -0.009027 -0.001940 -0.004230 10.55016 9.84119 8.96850 -0.009783 -0.005203 -0.007067 14.53663 11.42099 4.57444 -0.009692 -0.007655 0.011915 14.02121 11.56698 6.16177 -0.001170 0.007028 0.004126 19.53009 12.77296 8.63821 0.005331 0.001963 -0.004670 20.67620 12.36887 7.35464 0.006600 0.002537 -0.003085 18.76804 12.47732 4.85210 -0.000458 0.005555 -0.001933 16.75895 11.39116 8.64648 0.005476 0.001216 0.009140 16.09765 10.84727 7.08650 0.005412 -0.003463 0.011239 16.32247 12.58649 7.39824 0.002678 -0.010114 0.003716 18.13214 16.49322 7.09945 -0.000332 0.006821 -0.000773 18.21594 15.59608 8.63522 0.002390 0.002382 0.000706 17.19253 15.00217 7.31327 -0.000842 0.001364 0.001584 19.69452 15.00740 4.64291 0.000332 -0.004452 0.000750 21.02063 16.00363 7.77322 0.000560 0.017954 0.014636 19.72365 8.31224 5.31909 0.004761 -0.002769 -0.022356 20.55434 8.00613 7.59304 -0.002689 0.002213 -0.012462 16.17892 5.74796 6.20698 -0.009444 -0.002986 0.001608 17.18681 7.24322 4.52056 -0.000414 0.011918 -0.013634 16.16083 8.28858 8.73423 -0.007195 -0.009084 -0.003961 16.76373 5.91294 8.81522 -0.006758 -0.026722 -0.003734 18.52909 8.64936 10.16678 0.036801 0.121965 0.033111 19.14319 7.09742 10.14058 0.150547 -0.086876 0.039455 19.21907 5.35234 4.48835 -0.020937 -0.006605 0.010948 18.76628 4.37363 5.77060 -0.026461 0.050629 -0.048881 ----------------------------------------------------------------------------------- total drift: -0.013653 -0.012599 0.019709 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5095639206 eV energy without entropy= -383.5591734409 energy(sigma->0) = -383.52610043 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.235 1.895 16 0.679 0.978 0.236 1.893 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.243 0.014 3.218 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.162 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 728.389 User time (sec): 655.936 System time (sec): 72.453 Elapsed time (sec): 730.568 Maximum memory used (kb): 1316696. Average memory used (kb): N/A Minor page faults: 390782 Major page faults: 0 Voluntary context switches: 13188