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 00:32:36 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 35 1.10 36 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- 17 1.65 18 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 1.50 22 1.64 28 1.73 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 0.348- 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 0.368 0.470- 14 1.73 16 1.76 15 1.76 29 0.611 0.384 0.663- 70 1.02 69 1.02 16 1.73 30 0.616 0.257 0.344- 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 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 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 0.187- 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 0.569 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 1.50 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 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 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) 0.205069930 0.528734240 0.309829310 0.257056570 0.398580330 0.261009110 0.126848200 0.457472900 0.211099040 0.655095870 0.637080160 0.502820580 0.558530810 0.579419100 0.504077300 0.605164050 0.774225380 0.502733590 0.259011550 0.491764070 0.268083920 0.158371100 0.537210200 0.228861690 0.350513570 0.540948750 0.344102420 0.439641450 0.476421720 0.344802710 0.364878230 0.423853710 0.468522480 0.615606410 0.573257600 0.454945860 0.652737530 0.723744010 0.458008120 0.645908200 0.420658710 0.451291020 0.581102520 0.319182110 0.380878920 0.575858600 0.365115650 0.575547960 0.271620350 0.524848390 0.170269530 0.299025280 0.511979240 0.338970010 0.182872180 0.562973480 0.134564950 0.123051550 0.598378390 0.255780390 0.613298250 0.581575260 0.345303750 0.635345250 0.498525330 0.479219310 0.648419370 0.713001460 0.347504810 0.700346760 0.765147160 0.473619040 0.385245940 0.478036690 0.385702280 0.335711950 0.461592240 0.553916040 0.461623590 0.556122570 0.351005180 0.600625550 0.368493550 0.469571290 0.611162440 0.383919160 0.662825240 0.616043120 0.256560560 0.343577190 0.193485270 0.500099110 0.368302230 0.212941410 0.579551220 0.333998200 0.246100900 0.544944400 0.139466180 0.251904110 0.375559020 0.326822980 0.288769610 0.379519930 0.234256340 0.230286970 0.381450830 0.216319450 0.100336280 0.463687470 0.161033050 0.111313800 0.439740040 0.273292090 0.149270400 0.417682850 0.187477940 0.164395130 0.586128250 0.091364760 0.094668380 0.585986540 0.281853590 0.366870640 0.560906060 0.254235200 0.349352430 0.599762520 0.405121670 0.463668380 0.424053160 0.397420660 0.441774420 0.459125110 0.248076230 0.333385270 0.374673240 0.428252320 0.404326280 0.389555620 0.507805600 0.304106310 0.478101010 0.542971300 0.351707150 0.492021010 0.597898390 0.484509620 0.571120770 0.305070310 0.467450380 0.578351520 0.410858180 0.650980650 0.638649480 0.575897760 0.689175650 0.618351340 0.490379250 0.625634170 0.623900300 0.323455910 0.558660250 0.569479350 0.576218960 0.536502310 0.542448340 0.472254860 0.544086560 0.629358790 0.493161540 0.604405750 0.824648800 0.473300800 0.607212720 0.779743600 0.575675160 0.573101060 0.750062100 0.487515350 0.656473700 0.750388380 0.309551440 0.700706930 0.800161440 0.518255230 0.657464290 0.415592430 0.354564230 0.685113680 0.400280160 0.506138300 0.539278160 0.287293390 0.413782570 0.572873090 0.362122360 0.301346640 0.538729720 0.414524660 0.582205800 0.558738230 0.295698610 0.587685830 0.617705300 0.432553570 0.677847410 0.638176810 0.354794620 0.676036130 0.640656480 0.267621520 0.299375630 0.625593010 0.218787900 0.384819630 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) 0.20506993 0.52873424 0.30982931 0.25705657 0.39858033 0.26100911 0.12684820 0.45747290 0.21109904 0.65509587 0.63708016 0.50282058 0.55853081 0.57941910 0.50407730 0.60516405 0.77422538 0.50273359 0.25901155 0.49176407 0.26808392 0.15837110 0.53721020 0.22886169 0.35051357 0.54094875 0.34410242 0.43964145 0.47642172 0.34480271 0.36487823 0.42385371 0.46852248 0.61560641 0.57325760 0.45494586 0.65273753 0.72374401 0.45800812 0.64590820 0.42065871 0.45129102 0.58110252 0.31918211 0.38087892 0.57585860 0.36511565 0.57554796 0.27162035 0.52484839 0.17026953 0.29902528 0.51197924 0.33897001 0.18287218 0.56297348 0.13456495 0.12305155 0.59837839 0.25578039 0.61329825 0.58157526 0.34530375 0.63534525 0.49852533 0.47921931 0.64841937 0.71300146 0.34750481 0.70034676 0.76514716 0.47361904 0.38524594 0.47803669 0.38570228 0.33571195 0.46159224 0.55391604 0.46162359 0.55612257 0.35100518 0.60062555 0.36849355 0.46957129 0.61116244 0.38391916 0.66282524 0.61604312 0.25656056 0.34357719 0.19348527 0.50009911 0.36830223 0.21294141 0.57955122 0.33399820 0.24610090 0.54494440 0.13946618 0.25190411 0.37555902 0.32682298 0.28876961 0.37951993 0.23425634 0.23028697 0.38145083 0.21631945 0.10033628 0.46368747 0.16103305 0.11131380 0.43974004 0.27329209 0.14927040 0.41768285 0.18747794 0.16439513 0.58612825 0.09136476 0.09466838 0.58598654 0.28185359 0.36687064 0.56090606 0.25423520 0.34935243 0.59976252 0.40512167 0.46366838 0.42405316 0.39742066 0.44177442 0.45912511 0.24807623 0.33338527 0.37467324 0.42825232 0.40432628 0.38955562 0.50780560 0.30410631 0.47810101 0.54297130 0.35170715 0.49202101 0.59789839 0.48450962 0.57112077 0.30507031 0.46745038 0.57835152 0.41085818 0.65098065 0.63864948 0.57589776 0.68917565 0.61835134 0.49037925 0.62563417 0.62390030 0.32345591 0.55866025 0.56947935 0.57621896 0.53650231 0.54244834 0.47225486 0.54408656 0.62935879 0.49316154 0.60440575 0.82464880 0.47330080 0.60721272 0.77974360 0.57567516 0.57310106 0.75006210 0.48751535 0.65647370 0.75038838 0.30955144 0.70070693 0.80016144 0.51825523 0.65746429 0.41559243 0.35456423 0.68511368 0.40028016 0.50613830 0.53927816 0.28729339 0.41378257 0.57287309 0.36212236 0.30134664 0.53872972 0.41452466 0.58220580 0.55873823 0.29569861 0.58768583 0.61770530 0.43255357 0.67784741 0.63817681 0.35479462 0.67603613 0.64065648 0.26762152 0.29937563 0.62559301 0.21878790 0.38481963 position of ions in cartesian coordinates (Angst): 6.15209790 10.57468480 4.64743965 7.71169710 7.97160660 3.91513665 3.80544600 9.14945800 3.16648560 19.65287610 12.74160320 7.54230870 16.75592430 11.58838200 7.56115950 18.15492150 15.48450760 7.54100385 7.77034650 9.83528140 4.02125880 4.75113300 10.74420400 3.43292535 10.51540710 10.81897500 5.16153630 13.18924350 9.52843440 5.17204065 10.94634690 8.47707420 7.02783720 18.46819230 11.46515200 6.82418790 19.58212590 14.47488020 6.87012180 19.37724600 8.41317420 6.76936530 17.43307560 6.38364220 5.71318380 17.27575800 7.30231300 8.63321940 8.14861050 10.49696780 2.55404295 8.97075840 10.23958480 5.08455015 5.48616540 11.25946960 2.01847425 3.69154650 11.96756780 3.83670585 18.39894750 11.63150520 5.17955625 19.06035750 9.97050660 7.18828965 19.45258110 14.26002920 5.21257215 21.01040280 15.30294320 7.10428560 11.55737820 9.56073380 5.78553420 10.07135850 9.23184480 8.30874060 13.84870770 11.12245140 5.26507770 18.01876650 7.36987100 7.04356935 18.33487320 7.67838320 9.94237860 18.48129360 5.13121120 5.15365785 5.80455810 10.00198220 5.52453345 6.38824230 11.59102440 5.00997300 7.38302700 10.89888800 2.09199270 7.55712330 7.51118040 4.90234470 8.66308830 7.59039860 3.51384510 6.90860910 7.62901660 3.24479175 3.01008840 9.27374940 2.41549575 3.33941400 8.79480080 4.09938135 4.47811200 8.35365700 2.81216910 4.93185390 11.72256500 1.37047140 2.84005140 11.71973080 4.22780385 11.00611920 11.21812120 3.81352800 10.48057290 11.99525040 6.07682505 13.91005140 8.48106320 5.96130990 13.25323260 9.18250220 3.72114345 10.00155810 7.49346480 6.42378480 12.12978840 7.79111240 7.61708400 9.12318930 9.56202020 8.14456950 10.55121450 9.84042020 8.96847585 14.53528860 11.42241540 4.57605465 14.02351140 11.56703040 6.16287270 19.52941950 12.77298960 8.63846640 20.67526950 12.36702680 7.35568875 18.76902510 12.47800600 4.85183865 16.75980750 11.38958700 8.64328440 16.09506930 10.84896680 7.08382290 16.32259680 12.58717580 7.39742310 18.13217250 16.49297600 7.09951200 18.21638160 15.59487200 8.63512740 17.19303180 15.00124200 7.31273025 19.69421100 15.00776760 4.64327160 21.02120790 16.00322880 7.77382845 19.72392870 8.31184860 5.31846345 20.55341040 8.00560320 7.59207450 16.17834480 5.74586780 6.20673855 17.18619270 7.24244720 4.52019960 16.16189160 8.29049320 8.73308700 16.76214690 5.91397220 8.81528745 18.53115900 8.65107140 10.16771115 19.14530430 7.09589240 10.14054195 19.21969440 5.35243040 4.49063445 18.76779030 4.37575800 5.77229445 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2391 Maximum index for augmentation-charges 1426 (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) : 0.1448087E+04 (-0.4419350E+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 = 13993.90555119 -Hartree energ DENC = -19512.28995209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78320055 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00893146 eigenvalues EBANDS = -1103.17114718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.08653611 eV energy without entropy = 1448.07760466 energy(sigma->0) = 1448.08355896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223613E+04 (-0.1146963E+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 = 13993.90555119 -Hartree energ DENC = -19512.28995209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78320055 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05732508 eigenvalues EBANDS = -2326.83291635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.47316056 eV energy without entropy = 224.41583549 energy(sigma->0) = 224.45405221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873371E+03 (-0.5842096E+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 = 13993.90555119 -Hartree energ DENC = -19512.28995209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78320055 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03547402 eigenvalues EBANDS = -2914.14818652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.86396067 eV energy without entropy = -362.89943469 energy(sigma->0) = -362.87578534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7059919E+02 (-0.7036236E+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 = 13993.90555119 -Hartree energ DENC = -19512.28995209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78320055 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03939146 eigenvalues EBANDS = -2984.75129129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46314800 eV energy without entropy = -433.50253945 energy(sigma->0) = -433.47627848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584056E+01 (-0.1581470E+01) number of electron 184.0000036 magnetization augmentation part 8.2861250 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42587E+01 rms(prec ) = 0.44212E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -19512.28995209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78320055 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03959466 eigenvalues EBANDS = -2986.33555056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04720406 eV energy without entropy = -435.08679873 energy(sigma->0) = -435.06040228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596251E+02 (-0.1480063E+02) number of electron 184.0000031 magnetization augmentation part 6.3919597 magnetization Broyden mixing: rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -19941.00457820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09238989 PAW double counting = 10122.82466025 -9977.33332328 entropy T*S EENTRO = 0.05085408 eigenvalues EBANDS = -2531.86194920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08468969 eV energy without entropy = -389.13554377 energy(sigma->0) = -389.10164105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3469658E+01 (-0.1330581E+01) number of electron 184.0000030 magnetization augmentation part 6.1007806 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.2893 1.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20083.77523660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30290987 PAW double counting = 15015.41246478 -14870.64262013 entropy T*S EENTRO = 0.03526486 eigenvalues EBANDS = -2393.09507163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61503206 eV energy without entropy = -385.65029692 energy(sigma->0) = -385.62678702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1476803E+01 (-0.2032281E+00) number of electron 184.0000031 magnetization augmentation part 6.1952888 magnetization Broyden mixing: rms(total) = 0.42756E+00 rms(broyden)= 0.42750E+00 rms(prec ) = 0.44664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 2.2659 1.0725 1.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20157.14039133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30763536 PAW double counting = 17243.64762911 -17099.08913383 entropy T*S EENTRO = 0.04854217 eigenvalues EBANDS = -2322.05976684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13822857 eV energy without entropy = -384.18677074 energy(sigma->0) = -384.15440929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5556433E+00 (-0.6292503E-01) number of electron 184.0000029 magnetization augmentation part 6.1682361 magnetization Broyden mixing: rms(total) = 0.12895E+00 rms(broyden)= 0.12871E+00 rms(prec ) = 0.14994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 2.3283 1.0711 1.0711 0.7404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20239.73014846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46198718 PAW double counting = 18912.50385985 -18768.24889006 entropy T*S EENTRO = 0.05209680 eigenvalues EBANDS = -2242.76874738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58258528 eV energy without entropy = -383.63468207 energy(sigma->0) = -383.59995087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5328312E-01 (-0.5342280E-01) number of electron 184.0000031 magnetization augmentation part 6.1570931 magnetization Broyden mixing: rms(total) = 0.11603E+00 rms(broyden)= 0.11574E+00 rms(prec ) = 0.13453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1808 2.2821 1.2405 0.9730 0.9730 0.4355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20256.91900966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98085706 PAW double counting = 19009.13648360 -18864.86509626 entropy T*S EENTRO = 0.05096395 eigenvalues EBANDS = -2226.06075763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52930215 eV energy without entropy = -383.58026610 energy(sigma->0) = -383.54629013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2106889E-01 (-0.1318836E-01) number of electron 184.0000032 magnetization augmentation part 6.1584579 magnetization Broyden mixing: rms(total) = 0.11195E+00 rms(broyden)= 0.11160E+00 rms(prec ) = 0.12818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1019 2.2302 1.4921 1.0476 1.0476 0.4892 0.3045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20266.49815728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11970498 PAW double counting = 18988.00724064 -18843.69302436 entropy T*S EENTRO = 0.05724871 eigenvalues EBANDS = -2216.64850274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50823326 eV energy without entropy = -383.56548197 energy(sigma->0) = -383.52731617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2846856E-01 (-0.2896890E-02) number of electron 184.0000031 magnetization augmentation part 6.1551617 magnetization Broyden mixing: rms(total) = 0.64338E-01 rms(broyden)= 0.64085E-01 rms(prec ) = 0.78691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0705 2.1248 1.7837 1.0844 1.0844 0.7343 0.3412 0.3412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20276.99020333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31148678 PAW double counting = 18981.66886816 -18837.31825838 entropy T*S EENTRO = 0.05044182 eigenvalues EBANDS = -2206.34935654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47976471 eV energy without entropy = -383.53020653 energy(sigma->0) = -383.49657865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1208865E-01 (-0.1390642E-02) number of electron 184.0000031 magnetization augmentation part 6.1554824 magnetization Broyden mixing: rms(total) = 0.43658E-01 rms(broyden)= 0.43575E-01 rms(prec ) = 0.57545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 2.4502 2.4502 1.1264 1.1264 0.9499 0.5438 0.3447 0.3447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20287.74193476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49021829 PAW double counting = 18974.67478375 -18830.29215978 entropy T*S EENTRO = 0.05099440 eigenvalues EBANDS = -2195.79683473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46767605 eV energy without entropy = -383.51867045 energy(sigma->0) = -383.48467419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1392810E-01 (-0.2514793E-02) number of electron 184.0000031 magnetization augmentation part 6.1533978 magnetization Broyden mixing: rms(total) = 0.39915E-01 rms(broyden)= 0.39857E-01 rms(prec ) = 0.48361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 2.6227 2.6227 1.1008 1.1008 0.9898 0.6641 0.4953 0.4297 0.3373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20309.37701416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85565552 PAW double counting = 18966.04099784 -18821.60677030 entropy T*S EENTRO = 0.04995792 eigenvalues EBANDS = -2174.56383155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45374795 eV energy without entropy = -383.50370587 energy(sigma->0) = -383.47040059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4480682E-03 (-0.8254181E-03) number of electron 184.0000030 magnetization augmentation part 6.1500066 magnetization Broyden mixing: rms(total) = 0.21042E-01 rms(broyden)= 0.20970E-01 rms(prec ) = 0.28928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1830 3.0730 2.5731 1.1382 1.1382 1.0034 0.8700 0.8700 0.4174 0.4174 0.3297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20318.01122114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97749198 PAW double counting = 18954.28714458 -18809.84346992 entropy T*S EENTRO = 0.04996534 eigenvalues EBANDS = -2166.06046751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45329988 eV energy without entropy = -383.50326522 energy(sigma->0) = -383.46995500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6669239E-02 (-0.6275671E-03) number of electron 184.0000031 magnetization augmentation part 6.1496592 magnetization Broyden mixing: rms(total) = 0.15258E-01 rms(broyden)= 0.15219E-01 rms(prec ) = 0.20961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 3.4137 2.4950 1.2744 1.2744 1.1303 0.9181 0.8682 0.8682 0.4098 0.4098 0.3297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20327.81813025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06953029 PAW double counting = 18931.22796083 -18786.76794919 entropy T*S EENTRO = 0.04935449 eigenvalues EBANDS = -2156.36799209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45996912 eV energy without entropy = -383.50932361 energy(sigma->0) = -383.47642062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1029330E-01 (-0.2874266E-03) number of electron 184.0000031 magnetization augmentation part 6.1485730 magnetization Broyden mixing: rms(total) = 0.90472E-02 rms(broyden)= 0.90275E-02 rms(prec ) = 0.13357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 4.0039 2.4623 1.8958 1.1221 1.1221 0.8885 0.8885 0.9516 0.8685 0.4098 0.4098 0.3300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20335.85373331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14090420 PAW double counting = 18922.02065639 -18777.55956720 entropy T*S EENTRO = 0.04956513 eigenvalues EBANDS = -2148.41534442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47026243 eV energy without entropy = -383.51982755 energy(sigma->0) = -383.48678414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1009067E-01 (-0.2483137E-03) number of electron 184.0000030 magnetization augmentation part 6.1481044 magnetization Broyden mixing: rms(total) = 0.10070E-01 rms(broyden)= 0.10052E-01 rms(prec ) = 0.12208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 4.8194 2.4440 2.4440 1.2470 1.1356 1.1356 0.8971 0.8971 0.8157 0.8157 0.4108 0.4108 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20342.83154976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18419411 PAW double counting = 18913.06758469 -18768.60498600 entropy T*S EENTRO = 0.04952893 eigenvalues EBANDS = -2141.49238184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48035309 eV energy without entropy = -383.52988202 energy(sigma->0) = -383.49686274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9750587E-02 (-0.1303216E-03) number of electron 184.0000031 magnetization augmentation part 6.1484628 magnetization Broyden mixing: rms(total) = 0.49890E-02 rms(broyden)= 0.49655E-02 rms(prec ) = 0.62389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 5.4300 2.5201 2.5201 1.2078 1.2078 1.2042 0.9933 0.9933 0.8340 0.8340 0.7465 0.4109 0.4109 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20347.18120614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19387997 PAW double counting = 18912.83936685 -18768.37612826 entropy T*S EENTRO = 0.04950382 eigenvalues EBANDS = -2137.16277671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49010368 eV energy without entropy = -383.53960750 energy(sigma->0) = -383.50660495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5648207E-02 (-0.3461926E-04) number of electron 184.0000031 magnetization augmentation part 6.1483718 magnetization Broyden mixing: rms(total) = 0.41817E-02 rms(broyden)= 0.41699E-02 rms(prec ) = 0.51039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 6.0591 2.8585 2.4761 1.3965 1.3965 1.1823 1.0676 1.0676 0.8654 0.8654 0.7647 0.7647 0.3301 0.4111 0.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20348.71207891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19596141 PAW double counting = 18916.98123644 -18772.51734843 entropy T*S EENTRO = 0.04981364 eigenvalues EBANDS = -2135.64059282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49575189 eV energy without entropy = -383.54556552 energy(sigma->0) = -383.51235643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5360978E-02 (-0.2534933E-04) number of electron 184.0000031 magnetization augmentation part 6.1481612 magnetization Broyden mixing: rms(total) = 0.20844E-02 rms(broyden)= 0.20781E-02 rms(prec ) = 0.27498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5175 6.8290 3.0667 2.3630 1.5696 1.5696 1.4053 1.0759 1.0759 0.8709 0.8709 0.8589 0.7859 0.7859 0.3301 0.4111 0.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20349.76667215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19131084 PAW double counting = 18921.44519803 -18776.98089568 entropy T*S EENTRO = 0.04960794 eigenvalues EBANDS = -2134.58691864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50111287 eV energy without entropy = -383.55072081 energy(sigma->0) = -383.51764885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3681033E-02 (-0.1565438E-04) number of electron 184.0000031 magnetization augmentation part 6.1482983 magnetization Broyden mixing: rms(total) = 0.13789E-02 rms(broyden)= 0.13756E-02 rms(prec ) = 0.18491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5919 7.3834 3.6244 2.3398 2.3398 1.3230 1.3230 1.2684 1.0741 1.0741 0.8661 0.8661 0.9389 0.7440 0.7440 0.3301 0.4111 0.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20350.22173158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18327266 PAW double counting = 18922.80499268 -18778.33959477 entropy T*S EENTRO = 0.04970312 eigenvalues EBANDS = -2134.12869280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50479390 eV energy without entropy = -383.55449702 energy(sigma->0) = -383.52136161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2956633E-02 (-0.1707165E-04) number of electron 184.0000031 magnetization augmentation part 6.1481454 magnetization Broyden mixing: rms(total) = 0.10742E-02 rms(broyden)= 0.10726E-02 rms(prec ) = 0.12983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5966 7.6085 3.8865 2.4051 2.4051 1.3901 1.2266 1.2266 1.1051 1.1051 0.9765 0.9765 0.8637 0.8637 0.7740 0.7740 0.3301 0.4111 0.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20350.53697617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17905202 PAW double counting = 18924.90207131 -18780.43688097 entropy T*S EENTRO = 0.04966085 eigenvalues EBANDS = -2133.81193436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50775053 eV energy without entropy = -383.55741139 energy(sigma->0) = -383.52430415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9382752E-03 (-0.2995304E-05) number of electron 184.0000031 magnetization augmentation part 6.1480781 magnetization Broyden mixing: rms(total) = 0.56302E-03 rms(broyden)= 0.56203E-03 rms(prec ) = 0.73312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6797 8.1111 4.5750 2.5927 2.5927 1.5432 1.5432 1.3212 1.3212 1.0454 1.0454 0.9994 0.8557 0.8557 0.8271 0.7669 0.7669 0.3301 0.4111 0.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20350.60529808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17774167 PAW double counting = 18924.69414149 -18780.22903783 entropy T*S EENTRO = 0.04965345 eigenvalues EBANDS = -2133.74314629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50868881 eV energy without entropy = -383.55834226 energy(sigma->0) = -383.52523996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7833158E-03 (-0.4144361E-05) number of electron 184.0000031 magnetization augmentation part 6.1480977 magnetization Broyden mixing: rms(total) = 0.44975E-03 rms(broyden)= 0.44912E-03 rms(prec ) = 0.52597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6879 8.2428 5.0801 2.6541 2.6541 1.7024 1.7024 1.0853 1.0853 1.1431 0.9963 0.9963 1.0211 1.0211 0.8555 0.8555 0.7550 0.7550 0.3301 0.4111 0.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20350.66692803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17619374 PAW double counting = 18923.91885535 -18779.45364743 entropy T*S EENTRO = 0.04965221 eigenvalues EBANDS = -2133.68085475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50947212 eV energy without entropy = -383.55912433 energy(sigma->0) = -383.52602286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1801615E-03 (-0.3351589E-06) number of electron 184.0000031 magnetization augmentation part 6.1480895 magnetization Broyden mixing: rms(total) = 0.32857E-03 rms(broyden)= 0.32837E-03 rms(prec ) = 0.39035E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7153 8.4710 5.3339 2.8458 2.5789 1.8195 1.8195 1.2828 1.2828 1.1944 1.1944 0.3301 0.4111 0.4111 1.0349 1.0349 0.8562 0.8562 0.7614 0.7614 0.9005 0.8395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20350.68898484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17636577 PAW double counting = 18923.72698163 -18779.26192131 entropy T*S EENTRO = 0.04964420 eigenvalues EBANDS = -2133.65899452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50965228 eV energy without entropy = -383.55929648 energy(sigma->0) = -383.52620035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1439031E-03 (-0.7802830E-06) number of electron 184.0000031 magnetization augmentation part 6.1480986 magnetization Broyden mixing: rms(total) = 0.32537E-03 rms(broyden)= 0.32509E-03 rms(prec ) = 0.36013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7129 8.4704 5.6969 3.0369 2.5081 2.2191 1.4952 1.4080 1.4080 1.0627 1.0627 0.3301 0.4111 0.4111 0.9854 0.9854 1.0282 1.0282 0.8573 0.8573 0.9012 0.7606 0.7606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20350.70895363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17630593 PAW double counting = 18923.46000659 -18778.99503375 entropy T*S EENTRO = 0.04964652 eigenvalues EBANDS = -2133.63902464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50979619 eV energy without entropy = -383.55944270 energy(sigma->0) = -383.52634503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6615462E-04 (-0.1824865E-06) number of electron 184.0000031 magnetization augmentation part 6.1480802 magnetization Broyden mixing: rms(total) = 0.20083E-03 rms(broyden)= 0.20067E-03 rms(prec ) = 0.22600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7262 8.5856 5.8506 3.3196 2.4072 2.4072 1.8454 1.1413 1.1413 1.2760 1.2760 0.3301 0.4111 0.4111 1.0602 1.0602 1.0842 1.0842 0.8584 0.8584 0.8819 0.8819 0.7658 0.7658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20350.71566238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17629576 PAW double counting = 18923.42947809 -18778.96454224 entropy T*S EENTRO = 0.04965139 eigenvalues EBANDS = -2133.63233975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50986234 eV energy without entropy = -383.55951373 energy(sigma->0) = -383.52641281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4451682E-04 (-0.2720133E-06) number of electron 184.0000031 magnetization augmentation part 6.1480700 magnetization Broyden mixing: rms(total) = 0.13907E-03 rms(broyden)= 0.13876E-03 rms(prec ) = 0.15618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7584 8.6396 6.1694 3.7121 2.5469 2.5469 1.7364 1.7364 1.2868 1.2868 1.0672 1.0672 1.1958 0.3301 0.4111 0.4111 0.9971 0.9971 0.8576 0.8576 0.9775 0.9775 0.8706 0.7618 0.7618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20350.72536880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17629291 PAW double counting = 18923.43221477 -18778.96721696 entropy T*S EENTRO = 0.04965232 eigenvalues EBANDS = -2133.62273789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50990686 eV energy without entropy = -383.55955918 energy(sigma->0) = -383.52645763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2861050E-04 (-0.1072448E-06) number of electron 184.0000031 magnetization augmentation part 6.1480850 magnetization Broyden mixing: rms(total) = 0.10525E-03 rms(broyden)= 0.10520E-03 rms(prec ) = 0.11725E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7893 8.7430 6.5538 4.2245 2.6723 2.5373 1.9649 1.9649 1.0912 1.0912 1.2842 1.2842 1.1514 1.1514 0.3301 0.4111 0.4111 0.9938 0.9938 0.8586 0.8586 0.9236 0.8552 0.8552 0.7638 0.7638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20350.73118030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17620686 PAW double counting = 18923.45731696 -18778.99227596 entropy T*S EENTRO = 0.04965168 eigenvalues EBANDS = -2133.61691149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50993547 eV energy without entropy = -383.55958715 energy(sigma->0) = -383.52648603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1191146E-04 (-0.6589484E-07) number of electron 184.0000031 magnetization augmentation part 6.1480914 magnetization Broyden mixing: rms(total) = 0.55487E-04 rms(broyden)= 0.55314E-04 rms(prec ) = 0.62489E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7748 8.8020 6.6714 4.4461 2.7640 2.4133 1.9366 1.9366 1.0524 1.0524 1.1380 1.1380 1.2760 1.2760 0.3301 0.4111 0.4111 1.0187 1.0187 1.0765 0.8570 0.8570 0.9273 0.9273 0.8786 0.7639 0.7639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20350.73472417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17622922 PAW double counting = 18923.47220355 -18779.00715490 entropy T*S EENTRO = 0.04965099 eigenvalues EBANDS = -2133.61340885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50994738 eV energy without entropy = -383.55959837 energy(sigma->0) = -383.52649771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5155456E-05 (-0.2228087E-07) number of electron 184.0000031 magnetization augmentation part 6.1480914 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.90555119 -Hartree energ DENC = -20350.73686335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17624334 PAW double counting = 18923.48905483 -18779.02399511 entropy T*S EENTRO = 0.04965021 eigenvalues EBANDS = -2133.61129925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50995254 eV energy without entropy = -383.55960275 energy(sigma->0) = -383.52650261 -------------------------------------------------------------------------------------------------------- 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 -57.5889 2 -57.4242 3 -57.9700 4 -57.6514 5 -57.5696 6 -58.0257 7 -93.0704 8 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-.195E+01 0.539E+01 -.431E+01 -.476E-05 0.466E-04 -.313E-06 ----------------------------------------------------------------------------------------------- 0.393E+02 -.589E+02 -.323E+02 0.782E-13 -.824E-12 -.142E-12 -.393E+02 0.589E+02 0.324E+02 0.581E-03 -.431E-03 -.123E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15210 10.57468 4.64744 0.007760 -0.001488 0.000175 7.71170 7.97161 3.91514 -0.004938 -0.005177 0.004804 3.80545 9.14946 3.16649 -0.001352 0.002644 0.000446 19.65288 12.74160 7.54231 0.007920 0.009398 -0.004635 16.75592 11.58838 7.56116 0.004120 -0.006605 0.013587 18.15492 15.48451 7.54100 0.001033 0.005006 -0.001110 7.77035 9.83528 4.02126 -0.002166 -0.008300 -0.012177 4.75113 10.74420 3.43293 -0.002854 -0.002607 0.001822 10.51541 10.81897 5.16154 -0.018964 -0.008983 -0.003732 13.18924 9.52843 5.17204 0.011548 0.001573 0.002624 10.94635 8.47707 7.02784 -0.002872 -0.015673 -0.003985 18.46819 11.46515 6.82419 0.012066 -0.003991 0.007832 19.58213 14.47488 6.87012 -0.003951 0.003467 -0.005190 19.37725 8.41317 6.76937 0.040524 0.011980 0.031371 17.43308 6.38364 5.71318 -0.030165 0.062826 0.023973 17.27576 7.30231 8.63322 0.085583 0.023082 0.185676 8.14861 10.49697 2.55404 -0.000349 -0.004007 -0.005795 8.97076 10.23958 5.08455 0.009703 0.004795 0.004702 5.48617 11.25947 2.01847 -0.006868 0.002213 -0.011365 3.69155 11.96757 3.83671 -0.007770 -0.002494 0.007774 18.39895 11.63151 5.17956 -0.015707 -0.010497 0.007638 19.06036 9.97051 7.18829 -0.002139 0.010488 -0.007970 19.45258 14.26003 5.21257 0.001251 0.002448 0.002124 21.01040 15.30294 7.10429 -0.001156 -0.006102 -0.012903 11.55738 9.56073 5.78553 -0.003801 -0.000694 0.008389 10.07136 9.23184 8.30874 0.007525 0.004683 0.009256 13.84871 11.12245 5.26508 0.006916 -0.001630 -0.027612 18.01877 7.36987 7.04357 -0.009446 -0.041671 -0.115549 18.33487 7.67838 9.94238 -0.055548 -0.002527 -0.066493 18.48129 5.13121 5.15366 0.005776 -0.035631 0.003255 5.80456 10.00198 5.52453 -0.002781 0.002388 0.001027 6.38824 11.59102 5.00997 -0.000847 0.005827 -0.001767 7.38303 10.89889 2.09199 0.002337 -0.001320 -0.000618 7.55712 7.51118 4.90234 -0.003645 -0.004387 0.005469 8.66309 7.59040 3.51385 0.001581 0.000931 0.000280 6.90861 7.62902 3.24479 -0.001839 0.004905 -0.000224 3.01009 9.27375 2.41550 0.000849 0.000288 0.000855 3.33941 8.79480 4.09938 -0.003132 0.000471 -0.002447 4.47811 8.35366 2.81217 -0.004172 -0.000020 0.000737 4.93185 11.72257 1.37047 -0.000832 -0.001839 0.004585 2.84005 11.71973 4.22780 0.005130 -0.000387 -0.000098 11.00612 11.21812 3.81353 0.007248 0.006521 -0.006620 10.48057 11.99525 6.07683 0.001246 0.010866 0.009957 13.91005 8.48106 5.96131 -0.000920 -0.005983 -0.002938 13.25323 9.18250 3.72114 -0.003021 -0.007468 -0.013822 10.00156 7.49346 6.42378 0.008677 0.005962 -0.000662 12.12979 7.79111 7.61708 0.002583 0.002465 -0.001791 9.12319 9.56202 8.14457 -0.011547 -0.002469 -0.007405 10.55121 9.84042 8.96848 -0.003642 0.000017 -0.000922 14.53529 11.42242 4.57605 -0.002849 -0.008150 -0.004695 14.02351 11.56703 6.16287 -0.007482 0.006123 0.016732 19.52942 12.77299 8.63847 0.001438 -0.001191 0.003814 20.67527 12.36703 7.35569 0.001879 0.003835 -0.002763 18.76903 12.47801 4.85184 0.002859 0.008815 -0.002416 16.75981 11.38959 8.64328 -0.000673 0.004563 0.005761 16.09507 10.84897 7.08382 0.005590 -0.007170 0.007742 16.32260 12.58718 7.39742 -0.001911 0.004290 0.001790 18.13217 16.49298 7.09951 0.001483 -0.003002 0.002825 18.21638 15.59487 8.63513 -0.000566 0.003818 -0.000209 17.19303 15.00124 7.31273 -0.002016 0.001505 0.002262 19.69421 15.00777 4.64327 0.000946 -0.003610 0.001986 21.02121 16.00323 7.77383 -0.001007 0.010377 0.008019 19.72393 8.31185 5.31846 -0.004708 -0.001282 -0.001892 20.55341 8.00560 7.59207 -0.005925 0.003480 -0.008292 16.17834 5.74587 6.20674 0.008919 0.005719 -0.000234 17.18619 7.24245 4.52020 0.006458 -0.004167 0.010780 16.16189 8.29049 8.73309 -0.017280 0.000627 -0.005195 16.76215 5.91397 8.81529 -0.002039 -0.008379 -0.010204 18.53116 8.65107 10.16771 -0.006295 -0.031747 -0.011798 19.14530 7.09589 10.14054 -0.012099 0.013469 -0.006439 19.21969 5.35243 4.49063 0.014940 0.004848 -0.022352 18.76779 4.37576 5.77229 -0.004614 -0.006067 -0.005751 ----------------------------------------------------------------------------------- total drift: -0.015595 -0.015461 0.024859 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5099525369 eV energy without entropy= -383.5596027458 energy(sigma->0) = -383.52650261 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.239 1.901 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 1.915 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.895 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 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.197 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.234 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 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 0.155 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 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 729.960 User time (sec): 660.780 System time (sec): 69.180 Elapsed time (sec): 732.816 Maximum memory used (kb): 1304976. Average memory used (kb): N/A Minor page faults: 385229 Major page faults: 0 Voluntary context switches: 12912