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 00:57:54 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 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 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 0.469- 14 1.74 15 1.75 16 1.76 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72 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 0.536 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) 0.205076030 0.528726150 0.309833740 0.257055920 0.398570430 0.261006990 0.126850370 0.457477220 0.211098960 0.655098670 0.637087240 0.502824570 0.558527320 0.579415440 0.504058980 0.605163760 0.774222010 0.502727200 0.259013960 0.491755320 0.268062780 0.158373250 0.537211470 0.228865640 0.350502590 0.540939810 0.344093100 0.439649900 0.476432780 0.344815940 0.364870700 0.423840480 0.468517340 0.615609950 0.573257060 0.454944870 0.652737690 0.723745710 0.458004530 0.645919210 0.420661380 0.451307840 0.581081670 0.319217760 0.380896320 0.575894330 0.365133880 0.575707520 0.271627590 0.524865660 0.170266040 0.299019910 0.511984470 0.338982390 0.182874280 0.562982370 0.134561890 0.123047840 0.598379340 0.255769990 0.613303960 0.581565500 0.345300960 0.635334980 0.498525730 0.479209470 0.648418600 0.713004130 0.347510350 0.700352450 0.765135300 0.473621720 0.385241320 0.478029870 0.385704330 0.335716820 0.461604840 0.553918540 0.461629000 0.556137390 0.351000910 0.600615310 0.368472490 0.469490210 0.611138430 0.383916140 0.662803450 0.616052620 0.256547890 0.343595130 0.193482920 0.500100410 0.368312640 0.212934790 0.579549240 0.334007910 0.246096590 0.544941320 0.139476160 0.251903470 0.375565450 0.326834820 0.288773100 0.379527370 0.234243900 0.230286150 0.381449230 0.216311580 0.100336920 0.463681150 0.161036830 0.111316010 0.439737770 0.273287180 0.149269430 0.417684910 0.187477180 0.164399090 0.586126430 0.091362080 0.094669380 0.585991430 0.281845840 0.366872830 0.560905330 0.254214040 0.349351630 0.599770290 0.405130970 0.463670760 0.424051030 0.397431680 0.441773450 0.459128460 0.248067790 0.333380500 0.374669430 0.428250040 0.404322430 0.389561120 0.507807110 0.304102570 0.478102200 0.542969290 0.351714260 0.492018700 0.597905300 0.484506690 0.571118930 0.305057120 0.467451700 0.578350580 0.410895760 0.650977580 0.638649130 0.575906120 0.689173360 0.618339610 0.490381680 0.625637160 0.623906090 0.323456990 0.558666130 0.569472540 0.576195460 0.536489630 0.542450390 0.472241630 0.544086710 0.629365790 0.493156190 0.604407680 0.824645020 0.473307620 0.607215070 0.779740060 0.575667230 0.573100040 0.750055900 0.487513450 0.656472580 0.750387580 0.309558030 0.700707560 0.800163300 0.518264110 0.657464290 0.415590580 0.354563340 0.685109920 0.400277990 0.506124120 0.539276610 0.287281170 0.413784730 0.572874360 0.362118480 0.301346980 0.538728690 0.414531080 0.582181770 0.558731980 0.295707650 0.587669210 0.617706360 0.432537210 0.677840290 0.638170190 0.354798150 0.676019770 0.640668460 0.267621540 0.299371050 0.625600410 0.218787620 0.384831410 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) 0.20507603 0.52872615 0.30983374 0.25705592 0.39857043 0.26100699 0.12685037 0.45747722 0.21109896 0.65509867 0.63708724 0.50282457 0.55852732 0.57941544 0.50405898 0.60516376 0.77422201 0.50272720 0.25901396 0.49175532 0.26806278 0.15837325 0.53721147 0.22886564 0.35050259 0.54093981 0.34409310 0.43964990 0.47643278 0.34481594 0.36487070 0.42384048 0.46851734 0.61560995 0.57325706 0.45494487 0.65273769 0.72374571 0.45800453 0.64591921 0.42066138 0.45130784 0.58108167 0.31921776 0.38089632 0.57589433 0.36513388 0.57570752 0.27162759 0.52486566 0.17026604 0.29901991 0.51198447 0.33898239 0.18287428 0.56298237 0.13456189 0.12304784 0.59837934 0.25576999 0.61330396 0.58156550 0.34530096 0.63533498 0.49852573 0.47920947 0.64841860 0.71300413 0.34751035 0.70035245 0.76513530 0.47362172 0.38524132 0.47802987 0.38570433 0.33571682 0.46160484 0.55391854 0.46162900 0.55613739 0.35100091 0.60061531 0.36847249 0.46949021 0.61113843 0.38391614 0.66280345 0.61605262 0.25654789 0.34359513 0.19348292 0.50010041 0.36831264 0.21293479 0.57954924 0.33400791 0.24609659 0.54494132 0.13947616 0.25190347 0.37556545 0.32683482 0.28877310 0.37952737 0.23424390 0.23028615 0.38144923 0.21631158 0.10033692 0.46368115 0.16103683 0.11131601 0.43973777 0.27328718 0.14926943 0.41768491 0.18747718 0.16439909 0.58612643 0.09136208 0.09466938 0.58599143 0.28184584 0.36687283 0.56090533 0.25421404 0.34935163 0.59977029 0.40513097 0.46367076 0.42405103 0.39743168 0.44177345 0.45912846 0.24806779 0.33338050 0.37466943 0.42825004 0.40432243 0.38956112 0.50780711 0.30410257 0.47810220 0.54296929 0.35171426 0.49201870 0.59790530 0.48450669 0.57111893 0.30505712 0.46745170 0.57835058 0.41089576 0.65097758 0.63864913 0.57590612 0.68917336 0.61833961 0.49038168 0.62563716 0.62390609 0.32345699 0.55866613 0.56947254 0.57619546 0.53648963 0.54245039 0.47224163 0.54408671 0.62936579 0.49315619 0.60440768 0.82464502 0.47330762 0.60721507 0.77974006 0.57566723 0.57310004 0.75005590 0.48751345 0.65647258 0.75038758 0.30955803 0.70070756 0.80016330 0.51826411 0.65746429 0.41559058 0.35456334 0.68510992 0.40027799 0.50612412 0.53927661 0.28728117 0.41378473 0.57287436 0.36211848 0.30134698 0.53872869 0.41453108 0.58218177 0.55873198 0.29570765 0.58766921 0.61770636 0.43253721 0.67784029 0.63817019 0.35479815 0.67601977 0.64066846 0.26762154 0.29937105 0.62560041 0.21878762 0.38483141 position of ions in cartesian coordinates (Angst): 6.15228090 10.57452300 4.64750610 7.71167760 7.97140860 3.91510485 3.80551110 9.14954440 3.16648440 19.65296010 12.74174480 7.54236855 16.75581960 11.58830880 7.56088470 18.15491280 15.48444020 7.54090800 7.77041880 9.83510640 4.02094170 4.75119750 10.74422940 3.43298460 10.51507770 10.81879620 5.16139650 13.18949700 9.52865560 5.17223910 10.94612100 8.47680960 7.02776010 18.46829850 11.46514120 6.82417305 19.58213070 14.47491420 6.87006795 19.37757630 8.41322760 6.76961760 17.43245010 6.38435520 5.71344480 17.27682990 7.30267760 8.63561280 8.14882770 10.49731320 2.55399060 8.97059730 10.23968940 5.08473585 5.48622840 11.25964740 2.01842835 3.69143520 11.96758680 3.83654985 18.39911880 11.63131000 5.17951440 19.06004940 9.97051460 7.18814205 19.45255800 14.26008260 5.21265525 21.01057350 15.30270600 7.10432580 11.55723960 9.56059740 5.78556495 10.07150460 9.23209680 8.30877810 13.84887000 11.12274780 5.26501365 18.01845930 7.36944980 7.04235315 18.33415290 7.67832280 9.94205175 18.48157860 5.13095780 5.15392695 5.80448760 10.00200820 5.52468960 6.38804370 11.59098480 5.01011865 7.38289770 10.89882640 2.09214240 7.55710410 7.51130900 4.90252230 8.66319300 7.59054740 3.51365850 6.90858450 7.62898460 3.24467370 3.01010760 9.27362300 2.41555245 3.33948030 8.79475540 4.09930770 4.47808290 8.35369820 2.81215770 4.93197270 11.72252860 1.37043120 2.84008140 11.71982860 4.22768760 11.00618490 11.21810660 3.81321060 10.48054890 11.99540580 6.07696455 13.91012280 8.48102060 5.96147520 13.25320350 9.18256920 3.72101685 10.00141500 7.49338860 6.42375060 12.12967290 7.79122240 7.61710665 9.12307710 9.56204400 8.14453935 10.55142780 9.84037400 8.96857950 14.53520070 11.42237860 4.57585680 14.02355100 11.56701160 6.16343640 19.52932740 12.77298260 8.63859180 20.67520080 12.36679220 7.35572520 18.76911480 12.47812180 4.85185485 16.75998390 11.38945080 8.64293190 16.09468890 10.84900780 7.08362445 16.32260130 12.58731580 7.39734285 18.13223040 16.49290040 7.09961430 18.21645210 15.59480120 8.63500845 17.19300120 15.00111800 7.31270175 19.69417740 15.00775160 4.64337045 21.02122680 16.00326600 7.77396165 19.72392870 8.31181160 5.31845010 20.55329760 8.00555980 7.59186180 16.17829830 5.74562340 6.20677095 17.18623080 7.24236960 4.52020470 16.16186070 8.29062160 8.73272655 16.76195940 5.91415300 8.81503815 18.53119080 8.65074420 10.16760435 19.14510570 7.09596300 10.14029655 19.22005380 5.35243080 4.49056575 18.76801230 4.37575240 5.77247115 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2392 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) : 0.1448051E+04 (-0.4419327E+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 = 13993.65405644 -Hartree energ DENC = -19512.08981823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78038584 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00843594 eigenvalues EBANDS = -1103.15189808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.05111410 eV energy without entropy = 1448.04267816 energy(sigma->0) = 1448.04830212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223590E+04 (-0.1146965E+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 = 13993.65405644 -Hartree energ DENC = -19512.08981823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78038584 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05704370 eigenvalues EBANDS = -2326.79034339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.46127655 eV energy without entropy = 224.40423286 energy(sigma->0) = 224.44226199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873144E+03 (-0.5841832E+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 = 13993.65405644 -Hartree energ DENC = -19512.08981823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78038584 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03522819 eigenvalues EBANDS = -2914.08294024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.85313582 eV energy without entropy = -362.88836400 energy(sigma->0) = -362.86487854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7060586E+02 (-0.7036854E+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 = 13993.65405644 -Hartree energ DENC = -19512.08981823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78038584 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03932761 eigenvalues EBANDS = -2984.69290108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.45899723 eV energy without entropy = -433.49832484 energy(sigma->0) = -433.47210643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584076E+01 (-0.1581484E+01) number of electron 184.0000035 magnetization augmentation part 8.2858726 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44211E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -19512.08981823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78038584 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03953084 eigenvalues EBANDS = -2986.27718038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04307330 eV energy without entropy = -435.08260414 energy(sigma->0) = -435.05625025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4595731E+02 (-0.1480023E+02) number of electron 184.0000031 magnetization augmentation part 6.3917449 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= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -19940.79055116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.08828827 PAW double counting = 10122.63548416 -9977.14388186 entropy T*S EENTRO = 0.05015261 eigenvalues EBANDS = -2531.82102120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08576714 eV energy without entropy = -389.13591975 energy(sigma->0) = -389.10248468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3467206E+01 (-0.1340075E+01) number of electron 184.0000030 magnetization augmentation part 6.1005716 magnetization Broyden mixing: rms(total) = 0.10399E+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= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20083.57931494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.29776805 PAW double counting = 15014.67101185 -14869.90058421 entropy T*S EENTRO = 0.03105989 eigenvalues EBANDS = -2393.03426416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61856149 eV energy without entropy = -385.64962138 energy(sigma->0) = -385.62891479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1478037E+01 (-0.2029708E+00) number of electron 184.0000031 magnetization augmentation part 6.1959498 magnetization Broyden mixing: rms(total) = 0.42987E+00 rms(broyden)= 0.42980E+00 rms(prec ) = 0.44922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.2705 1.0743 1.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20156.99180181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29997594 PAW double counting = 17242.06212820 -17097.50296195 entropy T*S EENTRO = 0.04790439 eigenvalues EBANDS = -2321.95153150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14052468 eV energy without entropy = -384.18842907 energy(sigma->0) = -384.15649281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5465817E+00 (-0.1249683E+00) number of electron 184.0000030 magnetization augmentation part 6.1675905 magnetization Broyden mixing: rms(total) = 0.11862E+00 rms(broyden)= 0.11848E+00 rms(prec ) = 0.13728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 2.3047 1.0890 0.9482 0.9482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20239.54337555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47930813 PAW double counting = 18918.74830276 -18774.49573774 entropy T*S EENTRO = 0.03286284 eigenvalues EBANDS = -2242.71106549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59394301 eV energy without entropy = -383.62680585 energy(sigma->0) = -383.60489729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6661883E-01 (-0.1448059E-01) number of electron 184.0000029 magnetization augmentation part 6.1586555 magnetization Broyden mixing: rms(total) = 0.10250E+00 rms(broyden)= 0.10239E+00 rms(prec ) = 0.11954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2337 2.3084 1.0903 1.0547 0.8576 0.8576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20257.46646333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96377347 PAW double counting = 18994.18136549 -18849.89977192 entropy T*S EENTRO = 0.04916453 eigenvalues EBANDS = -2225.25115447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52732418 eV energy without entropy = -383.57648872 energy(sigma->0) = -383.54371236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1540166E-01 (-0.3329216E-01) number of electron 184.0000031 magnetization augmentation part 6.1551594 magnetization Broyden mixing: rms(total) = 0.11018E+00 rms(broyden)= 0.10995E+00 rms(prec ) = 0.12765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 2.2408 1.3309 1.1023 1.1023 0.9023 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20266.73068343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14333519 PAW double counting = 19005.65960601 -18861.34561870 entropy T*S EENTRO = 0.05300634 eigenvalues EBANDS = -2216.18732998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51192252 eV energy without entropy = -383.56492887 energy(sigma->0) = -383.52959130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6777645E-02 (-0.3995110E-01) number of electron 184.0000031 magnetization augmentation part 6.1597820 magnetization Broyden mixing: rms(total) = 0.12434E+00 rms(broyden)= 0.12399E+00 rms(prec ) = 0.13887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0976 2.1495 1.7515 1.0592 1.0592 0.7030 0.7030 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20279.06998335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32453107 PAW double counting = 18987.33709331 -18842.97327563 entropy T*S EENTRO = 0.05307953 eigenvalues EBANDS = -2204.07235183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50514488 eV energy without entropy = -383.55822440 energy(sigma->0) = -383.52283805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.3613527E-01 (-0.8052728E-02) number of electron 184.0000031 magnetization augmentation part 6.1550548 magnetization Broyden mixing: rms(total) = 0.61264E-01 rms(broyden)= 0.61005E-01 rms(prec ) = 0.73103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0137 2.0062 2.0062 1.0722 1.0722 0.6394 0.6394 0.3861 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20286.95451957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47992290 PAW double counting = 18983.72951912 -18839.34977900 entropy T*S EENTRO = 0.04936685 eigenvalues EBANDS = -2196.31928195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46900961 eV energy without entropy = -383.51837646 energy(sigma->0) = -383.48546522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3608005E-02 (-0.1137066E-02) number of electron 184.0000031 magnetization augmentation part 6.1546375 magnetization Broyden mixing: rms(total) = 0.50586E-01 rms(broyden)= 0.50517E-01 rms(prec ) = 0.62325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 2.2629 2.2629 1.0800 1.0800 0.7709 0.7709 0.5362 0.5362 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20292.41390797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56692883 PAW double counting = 18978.65415582 -18834.26062746 entropy T*S EENTRO = 0.05180938 eigenvalues EBANDS = -2190.95952224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46540160 eV energy without entropy = -383.51721098 energy(sigma->0) = -383.48267139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.6954572E-02 (-0.1592880E-02) number of electron 184.0000030 magnetization augmentation part 6.1507450 magnetization Broyden mixing: rms(total) = 0.36501E-01 rms(broyden)= 0.36354E-01 rms(prec ) = 0.46084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 2.5737 2.5737 1.1548 1.1548 1.0236 0.6668 0.6668 0.4956 0.4956 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20307.25202826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80470993 PAW double counting = 18962.94200663 -18818.51772891 entropy T*S EENTRO = 0.04985817 eigenvalues EBANDS = -2176.38102663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45844703 eV energy without entropy = -383.50830520 energy(sigma->0) = -383.47506642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5638940E-03 (-0.1677047E-02) number of electron 184.0000031 magnetization augmentation part 6.1502751 magnetization Broyden mixing: rms(total) = 0.31042E-01 rms(broyden)= 0.30913E-01 rms(prec ) = 0.37360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1090 2.9182 2.6248 1.1374 1.1374 1.0137 0.8219 0.8219 0.5416 0.5416 0.3899 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20319.98234411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98876726 PAW double counting = 18954.23635950 -18809.78867930 entropy T*S EENTRO = 0.04970025 eigenvalues EBANDS = -2163.85744878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45788313 eV energy without entropy = -383.50758338 energy(sigma->0) = -383.47444988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3640974E-02 (-0.5377574E-03) number of electron 184.0000030 magnetization augmentation part 6.1495049 magnetization Broyden mixing: rms(total) = 0.17886E-01 rms(broyden)= 0.17851E-01 rms(prec ) = 0.23472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1439 3.4192 2.5329 1.1327 1.1327 1.0816 1.0050 1.0050 0.5664 0.5664 0.6241 0.4096 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20326.89191150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06143123 PAW double counting = 18938.53221139 -18794.07510662 entropy T*S EENTRO = 0.05015566 eigenvalues EBANDS = -2157.03406630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46152411 eV energy without entropy = -383.51167977 energy(sigma->0) = -383.47824266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8893026E-02 (-0.2753815E-03) number of electron 184.0000030 magnetization augmentation part 6.1486124 magnetization Broyden mixing: rms(total) = 0.12471E-01 rms(broyden)= 0.12464E-01 rms(prec ) = 0.16407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1962 3.7023 2.4804 1.5164 1.5164 0.9827 0.9827 0.9872 0.8967 0.7105 0.5611 0.5611 0.4019 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20334.90877100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12812222 PAW double counting = 18922.60019646 -18778.13708932 entropy T*S EENTRO = 0.05017138 eigenvalues EBANDS = -2149.09880892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47041713 eV energy without entropy = -383.52058852 energy(sigma->0) = -383.48714093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1206777E-01 (-0.3525462E-03) number of electron 184.0000030 magnetization augmentation part 6.1477882 magnetization Broyden mixing: rms(total) = 0.84291E-02 rms(broyden)= 0.83969E-02 rms(prec ) = 0.10876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 4.6486 2.4331 2.4331 1.2359 1.0936 1.0936 1.0094 1.0094 0.7422 0.7422 0.5627 0.5627 0.4018 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20341.50574522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16725598 PAW double counting = 18917.13091790 -18772.66934252 entropy T*S EENTRO = 0.04968599 eigenvalues EBANDS = -2142.55101908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48248491 eV energy without entropy = -383.53217090 energy(sigma->0) = -383.49904690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9398827E-02 (-0.1436200E-03) number of electron 184.0000030 magnetization augmentation part 6.1481404 magnetization Broyden mixing: rms(total) = 0.88824E-02 rms(broyden)= 0.88772E-02 rms(prec ) = 0.10046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 5.0230 2.3919 2.3919 1.3657 1.1121 1.1121 1.1062 1.1062 0.7780 0.7780 0.5611 0.5611 0.6319 0.4024 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20346.63058466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18312224 PAW double counting = 18912.50274642 -18768.03860177 entropy T*S EENTRO = 0.04976062 eigenvalues EBANDS = -2137.45408862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49188373 eV energy without entropy = -383.54164435 energy(sigma->0) = -383.50847060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3825367E-02 (-0.3511653E-04) number of electron 184.0000030 magnetization augmentation part 6.1484288 magnetization Broyden mixing: rms(total) = 0.49205E-02 rms(broyden)= 0.49092E-02 rms(prec ) = 0.58048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 5.3603 2.4398 2.4398 1.2880 1.2880 1.2167 1.0625 1.0625 0.8384 0.8384 0.5613 0.5613 0.6821 0.6821 0.4021 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20347.83749708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18465012 PAW double counting = 18914.43011069 -18769.96484608 entropy T*S EENTRO = 0.04972560 eigenvalues EBANDS = -2136.25361440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49570910 eV energy without entropy = -383.54543470 energy(sigma->0) = -383.51228430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3859053E-02 (-0.1860671E-04) number of electron 184.0000030 magnetization augmentation part 6.1481307 magnetization Broyden mixing: rms(total) = 0.30333E-02 rms(broyden)= 0.30315E-02 rms(prec ) = 0.38196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 6.3193 2.7869 2.3930 1.5436 1.5436 1.2619 1.0717 1.0717 0.8790 0.8790 0.5616 0.5616 0.7439 0.7439 0.7403 0.4022 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20348.76704496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18598073 PAW double counting = 18918.76584678 -18774.30069243 entropy T*S EENTRO = 0.04978854 eigenvalues EBANDS = -2135.32920886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49956815 eV energy without entropy = -383.54935670 energy(sigma->0) = -383.51616433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4451518E-02 (-0.1687203E-04) number of electron 184.0000030 magnetization augmentation part 6.1480556 magnetization Broyden mixing: rms(total) = 0.23122E-02 rms(broyden)= 0.23030E-02 rms(prec ) = 0.28217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 7.0726 3.1543 2.3110 1.7297 1.7297 1.2448 0.9432 0.9432 1.0350 1.0350 0.5616 0.5616 0.8108 0.8108 0.7893 0.7893 0.4022 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20349.78603450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18175456 PAW double counting = 18921.81946447 -18777.35369738 entropy T*S EENTRO = 0.04987855 eigenvalues EBANDS = -2134.31114742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50401967 eV energy without entropy = -383.55389823 energy(sigma->0) = -383.52064586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2862090E-02 (-0.1226621E-04) number of electron 184.0000030 magnetization augmentation part 6.1479454 magnetization Broyden mixing: rms(total) = 0.12977E-02 rms(broyden)= 0.12927E-02 rms(prec ) = 0.16302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 7.4131 3.5928 2.0752 2.0752 1.6277 1.6277 1.0750 1.0750 1.1182 0.5616 0.5616 0.8747 0.8747 0.8927 0.8927 0.7301 0.7301 0.4022 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20350.22394586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17769742 PAW double counting = 18922.76080536 -18778.29499479 entropy T*S EENTRO = 0.04985729 eigenvalues EBANDS = -2133.87206322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50688176 eV energy without entropy = -383.55673906 energy(sigma->0) = -383.52350086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2143989E-02 (-0.1267012E-04) number of electron 184.0000030 magnetization augmentation part 6.1478755 magnetization Broyden mixing: rms(total) = 0.11547E-02 rms(broyden)= 0.11531E-02 rms(prec ) = 0.13271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 7.6674 4.1049 2.2653 2.2653 1.6112 1.6112 1.2004 1.2004 0.9997 0.9997 0.5616 0.5616 0.8152 0.8152 0.9196 0.8486 0.7559 0.7559 0.4022 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20350.37845849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17383646 PAW double counting = 18923.42264376 -18778.95701745 entropy T*S EENTRO = 0.04985179 eigenvalues EBANDS = -2133.71564386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50902575 eV energy without entropy = -383.55887754 energy(sigma->0) = -383.52564301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7467502E-03 (-0.2618223E-05) number of electron 184.0000030 magnetization augmentation part 6.1478887 magnetization Broyden mixing: rms(total) = 0.87372E-03 rms(broyden)= 0.86938E-03 rms(prec ) = 0.99682E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5868 8.1404 4.5475 2.5408 2.5408 1.6753 1.6753 1.1138 1.1138 1.1601 1.1601 1.0972 0.8862 0.8862 0.5616 0.5616 0.7536 0.7536 0.7507 0.7507 0.4022 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20350.43538276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17198348 PAW double counting = 18923.79289221 -18779.32725167 entropy T*S EENTRO = 0.04980668 eigenvalues EBANDS = -2133.65758248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50977250 eV energy without entropy = -383.55957918 energy(sigma->0) = -383.52637473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4285798E-03 (-0.2181510E-05) number of electron 184.0000030 magnetization augmentation part 6.1479579 magnetization Broyden mixing: rms(total) = 0.74611E-03 rms(broyden)= 0.74524E-03 rms(prec ) = 0.82813E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5756 8.2291 4.8676 2.5690 2.5690 1.7168 1.7168 1.1123 1.1123 1.2053 0.9568 0.9568 1.0092 1.0092 0.5616 0.5616 0.8042 0.8042 0.7672 0.7400 0.7400 0.2510 0.4022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20350.46476474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17091194 PAW double counting = 18923.19514265 -18778.72923763 entropy T*S EENTRO = 0.04983661 eigenvalues EBANDS = -2133.62785196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51020108 eV energy without entropy = -383.56003769 energy(sigma->0) = -383.52681328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1189173E-03 (-0.2723389E-06) number of electron 184.0000030 magnetization augmentation part 6.1479256 magnetization Broyden mixing: rms(total) = 0.36469E-03 rms(broyden)= 0.36354E-03 rms(prec ) = 0.42614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6341 8.4602 5.2449 2.6990 2.6990 1.8525 1.8525 1.3560 1.3560 1.2249 1.2249 1.0022 1.0022 0.5616 0.5616 0.9157 0.9157 0.8397 0.8225 0.8225 0.7585 0.7585 0.2510 0.4022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20350.48083030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17123973 PAW double counting = 18923.22102530 -18778.75526990 entropy T*S EENTRO = 0.04984458 eigenvalues EBANDS = -2133.61209145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51032000 eV energy without entropy = -383.56016457 energy(sigma->0) = -383.52693486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1940762E-03 (-0.9964670E-06) number of electron 184.0000030 magnetization augmentation part 6.1478653 magnetization Broyden mixing: rms(total) = 0.52708E-03 rms(broyden)= 0.52524E-03 rms(prec ) = 0.56758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6397 8.4919 5.7943 3.0564 2.5428 2.2119 1.5458 1.5458 1.3529 1.1513 1.1513 1.0109 1.0109 0.2510 0.5616 0.5616 0.9742 0.9742 0.8676 0.8676 0.4022 0.7517 0.7517 0.7622 0.7622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20350.50149849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17125310 PAW double counting = 18922.70013294 -18778.23453238 entropy T*S EENTRO = 0.04984358 eigenvalues EBANDS = -2133.59147488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51051407 eV energy without entropy = -383.56035766 energy(sigma->0) = -383.52712860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4463957E-04 (-0.2239748E-06) number of electron 184.0000030 magnetization augmentation part 6.1478677 magnetization Broyden mixing: rms(total) = 0.32687E-03 rms(broyden)= 0.32676E-03 rms(prec ) = 0.34936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6260 8.5386 5.8561 3.0943 2.4929 2.2662 1.6157 1.6157 1.0919 1.0919 1.2503 1.0837 1.0837 1.0762 1.0762 0.5616 0.5616 0.9043 0.9043 0.2510 0.4022 0.7890 0.7890 0.7517 0.7517 0.7511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20350.50400275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17107668 PAW double counting = 18922.76350042 -18778.29784559 entropy T*S EENTRO = 0.04984306 eigenvalues EBANDS = -2133.58889257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51055871 eV energy without entropy = -383.56040177 energy(sigma->0) = -383.52717307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2402052E-04 (-0.1813111E-06) number of electron 184.0000030 magnetization augmentation part 6.1478934 magnetization Broyden mixing: rms(total) = 0.22163E-03 rms(broyden)= 0.22156E-03 rms(prec ) = 0.24283E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6488 8.6233 6.0971 3.3892 2.4929 2.4929 1.6158 1.6158 1.1346 1.1346 1.2840 1.2840 0.2510 0.5616 0.5616 1.1083 1.1083 0.9629 0.9629 0.4022 0.9685 0.8616 0.8616 0.7908 0.7908 0.7560 0.7560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20350.50685371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17099498 PAW double counting = 18922.86943496 -18778.40373488 entropy T*S EENTRO = 0.04984252 eigenvalues EBANDS = -2133.58602863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51058273 eV energy without entropy = -383.56042525 energy(sigma->0) = -383.52719691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2690439E-04 (-0.9648244E-07) number of electron 184.0000030 magnetization augmentation part 6.1479064 magnetization Broyden mixing: rms(total) = 0.13804E-03 rms(broyden)= 0.13686E-03 rms(prec ) = 0.15160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6651 8.7105 6.2276 3.5491 2.5741 2.5741 2.1346 1.4272 1.4272 1.0729 1.0729 1.3748 1.1674 1.1674 0.2510 0.5616 0.5616 0.9920 0.9920 0.4022 0.8751 0.8751 0.9724 0.7515 0.7515 0.8607 0.8153 0.8153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20350.51451722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17099216 PAW double counting = 18922.84764372 -18778.38194932 entropy T*S EENTRO = 0.04983638 eigenvalues EBANDS = -2133.57837740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51060964 eV energy without entropy = -383.56044602 energy(sigma->0) = -383.52722176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1501757E-04 (-0.7242868E-07) number of electron 184.0000030 magnetization augmentation part 6.1479158 magnetization Broyden mixing: rms(total) = 0.18856E-03 rms(broyden)= 0.18841E-03 rms(prec ) = 0.20158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6850 8.7612 6.5779 4.2135 2.5661 2.5661 1.9773 1.9773 1.1004 1.1004 1.2220 1.2220 1.3109 1.3109 0.2510 0.5616 0.5616 0.9909 0.9909 0.4022 0.8833 0.8833 0.9584 0.9584 0.7628 0.7628 0.7657 0.7657 0.7753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20350.51935942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17098434 PAW double counting = 18922.89762381 -18778.43190925 entropy T*S EENTRO = 0.04983991 eigenvalues EBANDS = -2133.57356609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51062466 eV energy without entropy = -383.56046457 energy(sigma->0) = -383.52723796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6272985E-05 (-0.2665857E-07) number of electron 184.0000030 magnetization augmentation part 6.1479158 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.65405644 -Hartree energ DENC = -20350.52290334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17106423 PAW double counting = 18922.87449091 -18778.40878323 entropy T*S EENTRO = 0.04984057 eigenvalues EBANDS = -2133.57010211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51063093 eV energy without entropy = -383.56047150 energy(sigma->0) = -383.52724445 -------------------------------------------------------------------------------------------------------- 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 -57.5898 2 -57.4262 3 -57.9703 4 -57.6517 5 -57.5687 6 -58.0257 7 -93.0720 8 -93.5262 9 -93.0566 10 -92.7919 11 -92.7785 12 -93.1769 13 -93.5790 14 -93.1362 15 -92.8285 16 -92.7974 17 -79.3726 18 -79.7165 19 -80.4338 20 -80.2501 21 -79.5032 22 -79.8123 23 -80.5008 24 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0.032 -0.006 -3.070 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -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 0.032 -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 5045.17855 3706.76360 5241.69900 607.15759 -453.71259 1366.73257 Hartree 7036.50044 5836.82085 7477.20873 508.41773 -380.82030 1321.91461 E(xc) -723.82261 -724.06016 -723.87236 0.28161 -0.29712 -0.09602 Local -14073.47885-11532.66935-14685.89085 -1107.53277 812.83382 -2690.56597 n-local -65.29976 -62.99184 -64.62300 -0.06534 -0.29697 -1.34853 augment 10.96946 10.21122 10.07042 -0.36360 1.46788 -0.05042 Kinetic 2746.04261 2742.10030 2721.48733 -7.71977 20.75469 3.36006 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1474188 -11.0626220 -11.1579834 0.1754463 -0.0705919 -0.0536960 in kB -1.9844602 -1.9693647 -1.9863409 0.0312329 -0.0125668 -0.0095589 external PRESSURE = -1.9800553 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 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-.362E-12 -.298E-12 0.469E-12 -.393E+02 0.587E+02 0.321E+02 0.958E-03 0.265E-03 -.300E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15228 10.57452 4.64751 0.003906 0.001281 -0.000012 7.71168 7.97141 3.91510 -0.003083 -0.002386 0.003721 3.80551 9.14954 3.16648 -0.001757 0.001040 0.000312 19.65296 12.74174 7.54237 0.005203 0.005704 -0.002528 16.75582 11.58831 7.56088 0.003936 -0.003200 0.011747 18.15491 15.48444 7.54091 0.000705 0.003206 0.000591 7.77042 9.83511 4.02094 -0.001396 -0.005257 -0.004853 4.75120 10.74423 3.43298 -0.002613 -0.000563 -0.000410 10.51508 10.81880 5.16140 -0.007039 -0.000501 -0.000787 13.18950 9.52866 5.17224 0.004625 -0.000044 -0.000669 10.94612 8.47681 7.02776 0.001400 -0.007964 -0.000756 18.46830 11.46514 6.82417 0.006207 0.000210 0.005739 19.58213 14.47491 6.87007 -0.002429 0.002896 -0.002065 19.37758 8.41323 6.76962 0.020565 0.004952 0.014522 17.43245 6.38436 5.71344 -0.019556 0.033329 0.006517 17.27683 7.30268 8.63561 0.044628 0.006370 0.092963 8.14883 10.49731 2.55399 -0.001466 -0.005848 -0.004477 8.97060 10.23969 5.08474 0.001547 -0.000091 -0.000827 5.48623 11.25965 2.01843 -0.003541 -0.002771 -0.003476 3.69144 11.96759 3.83655 -0.000344 -0.001715 0.005242 18.39912 11.63131 5.17951 -0.010833 -0.000812 0.004096 19.06005 9.97051 7.18814 0.002326 0.004822 -0.003780 19.45256 14.26008 5.21266 0.000435 -0.000311 0.000827 21.01057 15.30271 7.10433 -0.001477 0.003994 -0.004099 11.55724 9.56060 5.78556 -0.000723 0.000657 0.005295 10.07150 9.23210 8.30878 -0.001854 0.000456 0.001995 13.84887 11.12275 5.26501 0.000259 -0.001788 -0.006945 18.01846 7.36945 7.04235 -0.004163 -0.018294 -0.055189 18.33415 7.67832 9.94205 0.001570 0.002036 -0.016243 18.48158 5.13096 5.15393 -0.001615 -0.009460 -0.007804 5.80449 10.00201 5.52469 -0.001474 0.001928 -0.000888 6.38804 11.59098 5.01012 0.000612 0.004080 -0.002931 7.38290 10.89883 2.09214 0.002428 -0.000378 -0.001992 7.55710 7.51131 4.90252 -0.002954 -0.004471 0.002876 8.66319 7.59055 3.51366 -0.000054 -0.000511 0.001709 6.90858 7.62898 3.24467 -0.001463 0.003924 0.000641 3.01011 9.27362 2.41555 0.000331 0.001274 0.000062 3.33948 8.79476 4.09931 -0.003158 0.000688 -0.001354 4.47808 8.35370 2.81216 -0.003160 -0.000393 0.000554 4.93197 11.72253 1.37043 -0.004715 0.001356 0.000315 2.84008 11.71983 4.22769 -0.000569 -0.002254 0.002656 11.00618 11.21811 3.81321 0.004728 0.004614 -0.001806 10.48055 11.99541 6.07696 0.001204 0.005577 0.005371 13.91012 8.48102 5.96148 -0.001187 -0.004358 -0.003392 13.25320 9.18257 3.72102 -0.002626 -0.006253 -0.008464 10.00141 7.49339 6.42375 0.006365 0.003991 -0.001206 12.12967 7.79122 7.61711 0.002768 0.000844 -0.001744 9.12308 9.56204 8.14454 -0.003700 -0.003672 -0.004535 10.55143 9.84037 8.96858 -0.002691 0.002741 0.000960 14.53520 11.42238 4.57586 0.003183 -0.004072 -0.006912 14.02355 11.56701 6.16344 -0.007655 0.000878 -0.000408 19.52933 12.77298 8.63859 0.002239 -0.000828 0.001281 20.67520 12.36679 7.35573 0.002626 0.004950 -0.002343 18.76911 12.47812 4.85185 -0.000828 0.000229 0.000551 16.75998 11.38945 8.64293 -0.001727 0.004291 0.008147 16.09469 10.84901 7.08362 0.007904 -0.005967 0.008200 16.32260 12.58732 7.39734 -0.000555 0.000792 0.002397 18.13223 16.49290 7.09961 0.000870 -0.000755 0.001114 18.21645 15.59480 8.63501 -0.000696 0.003451 0.000703 17.19300 15.00112 7.31270 -0.001031 0.002256 0.002196 19.69418 15.00775 4.64337 0.001697 -0.001345 -0.000160 21.02123 16.00327 7.77396 -0.000951 0.001230 -0.000780 19.72393 8.31181 5.31845 -0.002312 0.000280 0.000945 20.55330 8.00556 7.59186 0.000288 0.001502 -0.001492 16.17830 5.74562 6.20677 0.006053 0.005180 -0.001156 17.18623 7.24237 4.52020 0.004176 -0.002053 0.005000 16.16186 8.29062 8.73273 -0.009881 -0.002669 -0.003615 16.76196 5.91415 8.81504 0.001905 -0.004829 -0.007510 18.53119 8.65074 10.16760 -0.008772 -0.028489 -0.012014 19.14511 7.09596 10.14030 -0.025670 0.019514 -0.008408 19.22005 5.35243 4.49057 0.005705 0.001324 -0.012906 18.76801 4.37575 5.77247 -0.000677 -0.013543 0.001689 ----------------------------------------------------------------------------------- total drift: -0.017506 -0.013147 0.022620 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5106309285 eV energy without entropy= -383.5604715004 energy(sigma->0) = -383.52724445 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 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 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.984 0.238 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 1.896 16 0.679 0.979 0.237 1.896 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 2.978 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 2.196 0.006 3.177 29 0.961 2.239 0.014 3.214 30 0.964 2.233 0.014 3.211 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 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 730.429 User time (sec): 657.852 System time (sec): 72.578 Elapsed time (sec): 732.962 Maximum memory used (kb): 1304956. Average memory used (kb): N/A Minor page faults: 399752 Major page faults: 0 Voluntary context switches: 13283