vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 22:28:39 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 0.350 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 0.468- 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 0.140- 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) 0.205092980 0.528695230 0.309849070 0.257058630 0.398531910 0.260988580 0.126860260 0.457492720 0.211098140 0.655103830 0.637109040 0.502856880 0.558511310 0.579412560 0.503949260 0.605161300 0.774196100 0.502703720 0.259034120 0.491730120 0.267998390 0.158386840 0.537220420 0.228879380 0.350477280 0.540907500 0.344064750 0.439671940 0.476476010 0.344867770 0.364837630 0.423813980 0.468499490 0.615611460 0.573267850 0.454921650 0.652735810 0.723744810 0.457988260 0.645923810 0.420651440 0.451301540 0.581030850 0.319260190 0.380909250 0.575934200 0.365163800 0.575943460 0.271658010 0.524944110 0.170259090 0.298977920 0.511997430 0.339017820 0.182890420 0.563013220 0.134575330 0.123041600 0.598388750 0.255707790 0.613345630 0.581546880 0.345275210 0.635296690 0.498508740 0.479192300 0.648415530 0.713012990 0.347537440 0.700382780 0.765101950 0.473665340 0.385223390 0.478000540 0.385700160 0.335724480 0.461647880 0.553905880 0.461643920 0.556210340 0.351053820 0.600587480 0.368454890 0.469416270 0.611127490 0.383913500 0.662871760 0.616082120 0.256563500 0.343648450 0.193474260 0.500102630 0.368356630 0.212906620 0.579534090 0.334051610 0.246075260 0.544930190 0.139517940 0.251902910 0.375598480 0.326876800 0.288784480 0.379560220 0.234190740 0.230282530 0.381435980 0.216275640 0.100337920 0.463653630 0.161049740 0.111327390 0.439727560 0.273268830 0.149267910 0.417694130 0.187471870 0.164412880 0.586125130 0.091334240 0.094664540 0.586010930 0.281816150 0.366875850 0.560896150 0.254130120 0.349346020 0.599793620 0.405155890 0.463681940 0.424046630 0.397483930 0.441771920 0.459150460 0.248048920 0.333352220 0.374644410 0.428241080 0.404304880 0.389579720 0.507817010 0.304101400 0.478107570 0.542972420 0.351748610 0.492012130 0.597938720 0.484502310 0.571124190 0.304992020 0.467460480 0.578333810 0.411016220 0.650964150 0.638648970 0.575932190 0.689164560 0.618283620 0.490396400 0.625644870 0.623909210 0.323472710 0.558692050 0.569437240 0.576096230 0.536430570 0.542466810 0.472172810 0.544090520 0.629386330 0.493132680 0.604415420 0.824635160 0.473331910 0.607226090 0.779720860 0.575634320 0.573099640 0.750028570 0.487503130 0.656467430 0.750387800 0.309584310 0.700711680 0.800152210 0.518281570 0.657469820 0.415584950 0.354570420 0.685100770 0.400265300 0.506085430 0.539261460 0.287223660 0.413800200 0.572875020 0.362108950 0.301332400 0.538745180 0.414554020 0.582101990 0.558711400 0.295762230 0.587628620 0.617713610 0.432504880 0.677835180 0.638141240 0.354804630 0.675961590 0.640701910 0.267612560 0.299401550 0.625638420 0.218784950 0.384899720 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) 0.20509298 0.52869523 0.30984907 0.25705863 0.39853191 0.26098858 0.12686026 0.45749272 0.21109814 0.65510383 0.63710904 0.50285688 0.55851131 0.57941256 0.50394926 0.60516130 0.77419610 0.50270372 0.25903412 0.49173012 0.26799839 0.15838684 0.53722042 0.22887938 0.35047728 0.54090750 0.34406475 0.43967194 0.47647601 0.34486777 0.36483763 0.42381398 0.46849949 0.61561146 0.57326785 0.45492165 0.65273581 0.72374481 0.45798826 0.64592381 0.42065144 0.45130154 0.58103085 0.31926019 0.38090925 0.57593420 0.36516380 0.57594346 0.27165801 0.52494411 0.17025909 0.29897792 0.51199743 0.33901782 0.18289042 0.56301322 0.13457533 0.12304160 0.59838875 0.25570779 0.61334563 0.58154688 0.34527521 0.63529669 0.49850874 0.47919230 0.64841553 0.71301299 0.34753744 0.70038278 0.76510195 0.47366534 0.38522339 0.47800054 0.38570016 0.33572448 0.46164788 0.55390588 0.46164392 0.55621034 0.35105382 0.60058748 0.36845489 0.46941627 0.61112749 0.38391350 0.66287176 0.61608212 0.25656350 0.34364845 0.19347426 0.50010263 0.36835663 0.21290662 0.57953409 0.33405161 0.24607526 0.54493019 0.13951794 0.25190291 0.37559848 0.32687680 0.28878448 0.37956022 0.23419074 0.23028253 0.38143598 0.21627564 0.10033792 0.46365363 0.16104974 0.11132739 0.43972756 0.27326883 0.14926791 0.41769413 0.18747187 0.16441288 0.58612513 0.09133424 0.09466454 0.58601093 0.28181615 0.36687585 0.56089615 0.25413012 0.34934602 0.59979362 0.40515589 0.46368194 0.42404663 0.39748393 0.44177192 0.45915046 0.24804892 0.33335222 0.37464441 0.42824108 0.40430488 0.38957972 0.50781701 0.30410140 0.47810757 0.54297242 0.35174861 0.49201213 0.59793872 0.48450231 0.57112419 0.30499202 0.46746048 0.57833381 0.41101622 0.65096415 0.63864897 0.57593219 0.68916456 0.61828362 0.49039640 0.62564487 0.62390921 0.32347271 0.55869205 0.56943724 0.57609623 0.53643057 0.54246681 0.47217281 0.54409052 0.62938633 0.49313268 0.60441542 0.82463516 0.47333191 0.60722609 0.77972086 0.57563432 0.57309964 0.75002857 0.48750313 0.65646743 0.75038780 0.30958431 0.70071168 0.80015221 0.51828157 0.65746982 0.41558495 0.35457042 0.68510077 0.40026530 0.50608543 0.53926146 0.28722366 0.41380020 0.57287502 0.36210895 0.30133240 0.53874518 0.41455402 0.58210199 0.55871140 0.29576223 0.58762862 0.61771361 0.43250488 0.67783518 0.63814124 0.35480463 0.67596159 0.64070191 0.26761256 0.29940155 0.62563842 0.21878495 0.38489972 position of ions in cartesian coordinates (Angst): 6.15278940 10.57390460 4.64773605 7.71175890 7.97063820 3.91482870 3.80580780 9.14985440 3.16647210 19.65311490 12.74218080 7.54285320 16.75533930 11.58825120 7.55923890 18.15483900 15.48392200 7.54055580 7.77102360 9.83460240 4.01997585 4.75160520 10.74440840 3.43319070 10.51431840 10.81815000 5.16097125 13.19015820 9.52952020 5.17301655 10.94512890 8.47627960 7.02749235 18.46834380 11.46535700 6.82382475 19.58207430 14.47489620 6.86982390 19.37771430 8.41302880 6.76952310 17.43092550 6.38520380 5.71363875 17.27802600 7.30327600 8.63915190 8.14974030 10.49888220 2.55388635 8.96933760 10.23994860 5.08526730 5.48671260 11.26026440 2.01862995 3.69124800 11.96777500 3.83561685 18.40036890 11.63093760 5.17912815 19.05890070 9.97017480 7.18788450 19.45246590 14.26025980 5.21306160 21.01148340 15.30203900 7.10498010 11.55670170 9.56001080 5.78550240 10.07173440 9.23295760 8.30858820 13.84931760 11.12420680 5.26580730 18.01762440 7.36909780 7.04124405 18.33382470 7.67827000 9.94307640 18.48246360 5.13127000 5.15472675 5.80422780 10.00205260 5.52534945 6.38719860 11.59068180 5.01077415 7.38225780 10.89860380 2.09276910 7.55708730 7.51196960 4.90315200 8.66353440 7.59120440 3.51286110 6.90847590 7.62871960 3.24413460 3.01013760 9.27307260 2.41574610 3.33982170 8.79455120 4.09903245 4.47803730 8.35388260 2.81207805 4.93238640 11.72250260 1.37001360 2.83993620 11.72021860 4.22724225 11.00627550 11.21792300 3.81195180 10.48038060 11.99587240 6.07733835 13.91045820 8.48093260 5.96225895 13.25315760 9.18300920 3.72073380 10.00056660 7.49288820 6.42361620 12.12914640 7.79159440 7.61725515 9.12304200 9.56215140 8.14458630 10.55245830 9.84024260 8.96908080 14.53506930 11.42248380 4.57488030 14.02381440 11.56667620 6.16524330 19.52892450 12.77297940 8.63898285 20.67493680 12.36567240 7.35594600 18.76934610 12.47818420 4.85209065 16.76076150 11.38874480 8.64144345 16.09291710 10.84933620 7.08259215 16.32271560 12.58772660 7.39699020 18.13246260 16.49270320 7.09997865 18.21678270 15.59441720 8.63451480 17.19298920 15.00057140 7.31254695 19.69402290 15.00775600 4.64376465 21.02135040 16.00304420 7.77422355 19.72409460 8.31169900 5.31855630 20.55302310 8.00530600 7.59128145 16.17784380 5.74447320 6.20700300 17.18625060 7.24217900 4.51998600 16.16235540 8.29108040 8.73152985 16.76134200 5.91524460 8.81442930 18.53140830 8.65009760 10.16752770 19.14423720 7.09609260 10.13942385 19.22105730 5.35225120 4.49102325 18.76915260 4.37569900 5.77349580 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2390 Maximum index for augmentation-charges 1425 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447945E+04 (-0.4419233E+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 = 13992.88707067 -Hartree energ DENC = -19511.50184971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77055075 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00748369 eigenvalues EBANDS = -1103.06784734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.94536023 eV energy without entropy = 1447.93787654 energy(sigma->0) = 1447.94286567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223517E+04 (-0.1146954E+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 = 13992.88707067 -Hartree energ DENC = -19511.50184971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77055075 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05683615 eigenvalues EBANDS = -2326.63429419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.42826585 eV energy without entropy = 224.37142970 energy(sigma->0) = 224.40932046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872548E+03 (-0.5841209E+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 = 13992.88707067 -Hartree energ DENC = -19511.50184971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77055075 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03481286 eigenvalues EBANDS = -2913.86709744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.82656070 eV energy without entropy = -362.86137356 energy(sigma->0) = -362.83816499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7061865E+02 (-0.7038017E+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 = 13992.88707067 -Hartree energ DENC = -19511.50184971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77055075 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03929332 eigenvalues EBANDS = -2984.49022342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44520622 eV energy without entropy = -433.48449953 energy(sigma->0) = -433.45830399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584164E+01 (-0.1581564E+01) number of electron 184.0000032 magnetization augmentation part 8.2854192 magnetization Broyden mixing: rms(total) = 0.42602E+01 rms(broyden)= 0.42578E+01 rms(prec ) = 0.44203E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -19511.50184971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77055075 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03947951 eigenvalues EBANDS = -2986.07457371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02937032 eV energy without entropy = -435.06884983 energy(sigma->0) = -435.04253015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4594444E+02 (-0.1479879E+02) number of electron 184.0000027 magnetization augmentation part 6.3913772 magnetization Broyden mixing: rms(total) = 0.20791E+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= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -19940.13162632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.07554502 PAW double counting = 10120.90354788 -9975.41059340 entropy T*S EENTRO = 0.04940730 eigenvalues EBANDS = -2531.69998693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08493018 eV energy without entropy = -389.13433748 energy(sigma->0) = -389.10139928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3462827E+01 (-0.1356378E+01) number of electron 184.0000027 magnetization augmentation part 6.1001144 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20082.89835505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.28067437 PAW double counting = 15009.98684168 -14865.21397511 entropy T*S EENTRO = 0.02740915 eigenvalues EBANDS = -2392.93347410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62210280 eV energy without entropy = -385.64951195 energy(sigma->0) = -385.63123918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1477092E+01 (-0.2101882E+00) number of electron 184.0000028 magnetization augmentation part 6.1954098 magnetization Broyden mixing: rms(total) = 0.43198E+00 rms(broyden)= 0.43190E+00 rms(prec ) = 0.45153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.2683 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20156.27131931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.27611446 PAW double counting = 17232.39729602 -17087.83530983 entropy T*S EENTRO = 0.04122182 eigenvalues EBANDS = -2321.88179015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14501072 eV energy without entropy = -384.18623254 energy(sigma->0) = -384.15875132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5378584E+00 (-0.1713487E+00) number of electron 184.0000027 magnetization augmentation part 6.1675340 magnetization Broyden mixing: rms(total) = 0.14051E+00 rms(broyden)= 0.14034E+00 rms(prec ) = 0.15929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.2842 1.0964 0.9221 0.9221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20238.74955563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46020714 PAW double counting = 18907.13974133 -18762.88498560 entropy T*S EENTRO = 0.02569898 eigenvalues EBANDS = -2242.72703481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60715233 eV energy without entropy = -383.63285131 energy(sigma->0) = -383.61571866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6427527E-01 (-0.3924685E-01) number of electron 184.0000026 magnetization augmentation part 6.1601125 magnetization Broyden mixing: rms(total) = 0.10291E+00 rms(broyden)= 0.10273E+00 rms(prec ) = 0.11971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 2.3093 1.1035 1.0183 0.7713 0.7713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20254.94088016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87638722 PAW double counting = 18967.23470008 -18822.94943651 entropy T*S EENTRO = 0.03007496 eigenvalues EBANDS = -2226.92249891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54287706 eV energy without entropy = -383.57295201 energy(sigma->0) = -383.55290204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3219016E-01 (-0.1807429E-01) number of electron 184.0000027 magnetization augmentation part 6.1553188 magnetization Broyden mixing: rms(total) = 0.93200E-01 rms(broyden)= 0.93033E-01 rms(prec ) = 0.11053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 2.2481 1.3442 1.1061 1.1061 0.9072 0.4123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20264.61445212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10357774 PAW double counting = 18997.64703563 -18853.33803075 entropy T*S EENTRO = 0.04108303 eigenvalues EBANDS = -2217.47867669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51068690 eV energy without entropy = -383.55176993 energy(sigma->0) = -383.52438124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2029453E-01 (-0.2400109E-01) number of electron 184.0000028 magnetization augmentation part 6.1582996 magnetization Broyden mixing: rms(total) = 0.87296E-01 rms(broyden)= 0.87046E-01 rms(prec ) = 0.10038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1375 2.0688 1.8970 1.0629 1.0629 0.7593 0.7593 0.3524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20279.88574097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33985676 PAW double counting = 18982.66519659 -18838.29773815 entropy T*S EENTRO = 0.04337356 eigenvalues EBANDS = -2202.48411642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49039236 eV energy without entropy = -383.53376592 energy(sigma->0) = -383.50485022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1411200E-01 (-0.1706171E-01) number of electron 184.0000026 magnetization augmentation part 6.1536283 magnetization Broyden mixing: rms(total) = 0.74168E-01 rms(broyden)= 0.73895E-01 rms(prec ) = 0.87059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 2.1135 2.1135 1.0850 1.0850 0.8036 0.8036 0.4235 0.4235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20289.67574923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51945330 PAW double counting = 18974.02518258 -18829.63534384 entropy T*S EENTRO = 0.04502057 eigenvalues EBANDS = -2192.88362001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47628036 eV energy without entropy = -383.52130093 energy(sigma->0) = -383.49128722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1399351E-01 (-0.6962018E-02) number of electron 184.0000027 magnetization augmentation part 6.1525052 magnetization Broyden mixing: rms(total) = 0.42008E-01 rms(broyden)= 0.41839E-01 rms(prec ) = 0.52375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2035 2.5579 2.5579 1.0912 1.0912 0.9550 0.9550 0.8255 0.3989 0.3989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20300.39115870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69440006 PAW double counting = 18967.77011664 -18823.35680426 entropy T*S EENTRO = 0.04326126 eigenvalues EBANDS = -2182.35087812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46228685 eV energy without entropy = -383.50554811 energy(sigma->0) = -383.47670727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2324536E-02 (-0.1946994E-02) number of electron 184.0000027 magnetization augmentation part 6.1501181 magnetization Broyden mixing: rms(total) = 0.35905E-01 rms(broyden)= 0.35749E-01 rms(prec ) = 0.42983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2073 2.8888 2.6297 1.1215 1.1215 1.0678 0.9312 0.9312 0.5108 0.4354 0.4354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20318.25634466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95192621 PAW double counting = 18945.10895494 -18800.65915865 entropy T*S EENTRO = 0.04363164 eigenvalues EBANDS = -2164.77774807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45996232 eV energy without entropy = -383.50359396 energy(sigma->0) = -383.47450620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3667159E-02 (-0.1702417E-02) number of electron 184.0000027 magnetization augmentation part 6.1493534 magnetization Broyden mixing: rms(total) = 0.21493E-01 rms(broyden)= 0.21423E-01 rms(prec ) = 0.26841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2164 3.3476 2.5222 0.9858 0.9858 1.1451 1.1451 1.0155 0.6933 0.6933 0.4234 0.4234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20326.22804905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04525075 PAW double counting = 18931.57546290 -18787.11771183 entropy T*S EENTRO = 0.04415886 eigenvalues EBANDS = -2156.91151738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46362947 eV energy without entropy = -383.50778833 energy(sigma->0) = -383.47834909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7066273E-02 (-0.2615711E-03) number of electron 184.0000027 magnetization augmentation part 6.1484544 magnetization Broyden mixing: rms(total) = 0.16159E-01 rms(broyden)= 0.16133E-01 rms(prec ) = 0.20290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 3.8965 2.4729 1.6129 1.0228 1.0228 1.1474 1.1474 0.8617 0.8617 0.5134 0.4390 0.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20332.93173389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10195287 PAW double counting = 18918.52762247 -18774.06375356 entropy T*S EENTRO = 0.04496475 eigenvalues EBANDS = -2150.27852465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47069575 eV energy without entropy = -383.51566050 energy(sigma->0) = -383.48568400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1169521E-01 (-0.3475755E-03) number of electron 184.0000027 magnetization augmentation part 6.1475158 magnetization Broyden mixing: rms(total) = 0.11100E-01 rms(broyden)= 0.11035E-01 rms(prec ) = 0.13599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 4.2413 2.4784 1.9637 1.0634 1.0634 1.1335 1.0319 0.9796 0.8299 0.8299 0.4988 0.4389 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20340.99027678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15719485 PAW double counting = 18908.46078595 -18763.99570228 entropy T*S EENTRO = 0.04698653 eigenvalues EBANDS = -2142.29015550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48239096 eV energy without entropy = -383.52937749 energy(sigma->0) = -383.49805314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7376172E-02 (-0.2056068E-03) number of electron 184.0000027 magnetization augmentation part 6.1480473 magnetization Broyden mixing: rms(total) = 0.86144E-02 rms(broyden)= 0.85928E-02 rms(prec ) = 0.10627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 4.2576 2.4813 1.9870 1.0643 1.0643 1.1600 1.0078 1.0078 0.8155 0.8155 0.4931 0.4390 0.4390 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20344.31110383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16301511 PAW double counting = 18905.39826735 -18760.93223870 entropy T*S EENTRO = 0.04925509 eigenvalues EBANDS = -2138.98573841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48976713 eV energy without entropy = -383.53902222 energy(sigma->0) = -383.50618549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2387424E-02 (-0.6757000E-04) number of electron 184.0000027 magnetization augmentation part 6.1479505 magnetization Broyden mixing: rms(total) = 0.94570E-02 rms(broyden)= 0.94500E-02 rms(prec ) = 0.11427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2454 4.3772 2.4867 2.0892 0.7437 0.7437 1.0398 1.0398 1.0807 1.0285 1.0285 0.8227 0.8227 0.5000 0.4388 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20344.89536679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16171066 PAW double counting = 18907.11515996 -18762.64942003 entropy T*S EENTRO = 0.05022097 eigenvalues EBANDS = -2138.40323561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49215456 eV energy without entropy = -383.54237553 energy(sigma->0) = -383.50889488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4046764E-03 (-0.1385553E-04) number of electron 184.0000027 magnetization augmentation part 6.1480520 magnetization Broyden mixing: rms(total) = 0.10901E-01 rms(broyden)= 0.10898E-01 rms(prec ) = 0.12956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 4.5093 2.4942 2.2523 0.9809 1.0823 1.0823 1.0330 1.0330 1.0295 0.8177 0.8177 0.7371 0.7371 0.5043 0.4388 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20345.26285718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16402570 PAW double counting = 18907.78506379 -18763.31912962 entropy T*S EENTRO = 0.05065399 eigenvalues EBANDS = -2138.03909218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49255923 eV energy without entropy = -383.54321322 energy(sigma->0) = -383.50944389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3730724E-03 (-0.1026667E-04) number of electron 184.0000027 magnetization augmentation part 6.1481540 magnetization Broyden mixing: rms(total) = 0.11089E-01 rms(broyden)= 0.11086E-01 rms(prec ) = 0.12723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 4.8950 3.0491 2.5729 2.4085 1.0934 1.0934 1.1953 1.0470 1.0470 0.8315 0.8315 0.7600 0.7600 0.4394 0.4394 0.5084 0.5084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20345.55335687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16617173 PAW double counting = 18904.75296217 -18760.28709490 entropy T*S EENTRO = 0.04968658 eigenvalues EBANDS = -2137.74933114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49218616 eV energy without entropy = -383.54187274 energy(sigma->0) = -383.50874835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) : 0.6129247E-03 (-0.1458099E-03) number of electron 184.0000027 magnetization augmentation part 6.1486226 magnetization Broyden mixing: rms(total) = 0.12553E-01 rms(broyden)= 0.12511E-01 rms(prec ) = 0.13622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 5.3789 2.6226 2.6157 2.6157 1.0863 1.0863 1.2281 1.1143 1.1143 0.9004 0.9004 0.8070 0.8070 0.7616 0.7616 0.5047 0.4388 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20346.31533469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17158771 PAW double counting = 18898.90194363 -18754.43582048 entropy T*S EENTRO = 0.04492799 eigenvalues EBANDS = -2136.98765367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49157324 eV energy without entropy = -383.53650123 energy(sigma->0) = -383.50654923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7106656E-02 (-0.9631415E-04) number of electron 184.0000027 magnetization augmentation part 6.1479867 magnetization Broyden mixing: rms(total) = 0.80371E-02 rms(broyden)= 0.80311E-02 rms(prec ) = 0.92582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 5.9180 3.3237 2.7962 2.4944 1.2594 1.2594 1.1956 1.0690 1.0690 0.8527 0.8527 0.9588 0.9588 0.7650 0.7650 0.6485 0.5088 0.4390 0.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20347.90330167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17451961 PAW double counting = 18910.72357709 -18766.25819080 entropy T*S EENTRO = 0.04714584 eigenvalues EBANDS = -2135.41120623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49867989 eV energy without entropy = -383.54582573 energy(sigma->0) = -383.51439517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2934153E-02 (-0.3945020E-04) number of electron 184.0000027 magnetization augmentation part 6.1478855 magnetization Broyden mixing: rms(total) = 0.60086E-02 rms(broyden)= 0.59834E-02 rms(prec ) = 0.67235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 6.4116 3.3245 3.0642 2.3965 1.5539 1.4159 1.4159 0.7910 0.7910 0.9968 0.9968 0.9669 0.9669 0.7632 0.7632 0.7493 0.7493 0.4389 0.4389 0.5067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20348.78232764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17407642 PAW double counting = 18911.13285440 -18766.66640432 entropy T*S EENTRO = 0.04352122 eigenvalues EBANDS = -2134.53211039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50161404 eV energy without entropy = -383.54513527 energy(sigma->0) = -383.51612112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4914036E-02 (-0.1044166E-03) number of electron 184.0000027 magnetization augmentation part 6.1477658 magnetization Broyden mixing: rms(total) = 0.40979E-02 rms(broyden)= 0.40880E-02 rms(prec ) = 0.45044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 6.5462 3.3887 3.1491 2.2809 2.0253 1.3498 1.3498 1.0350 1.0350 1.1226 1.1226 0.8055 0.8055 0.8255 0.8255 0.4389 0.4389 0.6997 0.6997 0.5079 0.6275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20349.36058401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16454629 PAW double counting = 18916.13604176 -18771.66871912 entropy T*S EENTRO = 0.04318352 eigenvalues EBANDS = -2133.94977278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50652808 eV energy without entropy = -383.54971160 energy(sigma->0) = -383.52092259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2371650E-02 (-0.1329571E-04) number of electron 184.0000027 magnetization augmentation part 6.1477442 magnetization Broyden mixing: rms(total) = 0.30467E-02 rms(broyden)= 0.30434E-02 rms(prec ) = 0.33557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 7.3461 3.5014 3.5535 2.3929 2.3929 1.4946 1.4946 1.0537 1.0537 1.2279 0.8127 0.8127 1.0118 1.0118 0.8285 0.8285 0.4389 0.4389 0.6875 0.6875 0.6951 0.5072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20349.55084122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16044483 PAW double counting = 18916.57262626 -18772.10479058 entropy T*S EENTRO = 0.04245947 eigenvalues EBANDS = -2133.75757476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50889973 eV energy without entropy = -383.55135920 energy(sigma->0) = -383.52305289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.2065136E-02 (-0.2705837E-04) number of electron 184.0000027 magnetization augmentation part 6.1478397 magnetization Broyden mixing: rms(total) = 0.30026E-02 rms(broyden)= 0.29935E-02 rms(prec ) = 0.32140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5494 7.4977 3.5649 3.7648 2.3717 2.3717 1.5616 1.5616 0.8101 0.8101 1.0100 1.0100 1.0764 1.0764 1.0075 1.0075 0.8268 0.8268 0.7942 0.4389 0.4389 0.5072 0.6508 0.6508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20349.87959935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15701665 PAW double counting = 18915.35930865 -18770.89086237 entropy T*S EENTRO = 0.04106271 eigenvalues EBANDS = -2133.42666741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51096487 eV energy without entropy = -383.55202757 energy(sigma->0) = -383.52465243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4782048E-03 (-0.2972657E-04) number of electron 184.0000027 magnetization augmentation part 6.1477976 magnetization Broyden mixing: rms(total) = 0.36955E-02 rms(broyden)= 0.36931E-02 rms(prec ) = 0.39563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 7.5302 3.5259 3.8049 2.3550 2.3550 1.5051 1.5051 1.0505 1.0505 0.8083 0.8083 1.0301 1.0301 1.0687 1.0687 0.8306 0.8306 0.4389 0.4389 0.7654 0.5072 0.6720 0.6720 0.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20349.96239185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15714763 PAW double counting = 18915.09118345 -18770.62293707 entropy T*S EENTRO = 0.04015357 eigenvalues EBANDS = -2133.34337507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51144307 eV energy without entropy = -383.55159664 energy(sigma->0) = -383.52482759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.9578255E-04 (-0.1020190E-04) number of electron 184.0000027 magnetization augmentation part 6.1477483 magnetization Broyden mixing: rms(total) = 0.44861E-02 rms(broyden)= 0.44856E-02 rms(prec ) = 0.47284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 7.6390 3.5150 3.9565 2.4014 2.4014 0.7889 1.4928 1.4928 1.0333 1.0333 1.0904 1.0904 1.0992 1.0992 0.8037 0.8037 0.8246 0.8246 0.8144 0.4389 0.4389 0.6273 0.6273 0.5074 0.4941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20349.96271344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15754165 PAW double counting = 18915.88198787 -18771.41383132 entropy T*S EENTRO = 0.04061300 eigenvalues EBANDS = -2133.34372131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51134729 eV energy without entropy = -383.55196028 energy(sigma->0) = -383.52488495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1610287E-03 (-0.2886044E-05) number of electron 184.0000027 magnetization augmentation part 6.1477645 magnetization Broyden mixing: rms(total) = 0.37803E-02 rms(broyden)= 0.37800E-02 rms(prec ) = 0.40080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 7.6438 3.4173 4.0444 1.5599 2.4414 2.4414 1.5251 1.5251 1.0371 1.0371 1.1111 1.1111 1.1656 0.8060 0.8060 0.9864 0.9864 0.7969 0.7969 0.4389 0.4389 0.5072 0.6836 0.6836 0.6597 0.6597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20349.98494363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15721526 PAW double counting = 18916.18259074 -18771.71436734 entropy T*S EENTRO = 0.04077541 eigenvalues EBANDS = -2133.32155502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51150832 eV energy without entropy = -383.55228372 energy(sigma->0) = -383.52510012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.2857251E-03 (-0.1166432E-04) number of electron 184.0000027 magnetization augmentation part 6.1477883 magnetization Broyden mixing: rms(total) = 0.33526E-02 rms(broyden)= 0.33508E-02 rms(prec ) = 0.36114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 7.7085 4.0830 2.9932 2.5740 2.4833 2.4833 1.5293 1.5293 1.1737 1.1737 1.1678 1.0215 1.0215 0.8163 0.8163 0.9780 0.9780 0.8067 0.8067 0.8123 0.8123 0.4389 0.4389 0.6565 0.6565 0.5072 0.5898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20350.01281109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15710896 PAW double counting = 18916.48871331 -18772.02033278 entropy T*S EENTRO = 0.04167588 eigenvalues EBANDS = -2133.29492459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51179404 eV energy without entropy = -383.55346993 energy(sigma->0) = -383.52568600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1478636E-03 (-0.4137327E-04) number of electron 184.0000027 magnetization augmentation part 6.1478503 magnetization Broyden mixing: rms(total) = 0.41910E-02 rms(broyden)= 0.41836E-02 rms(prec ) = 0.44651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 7.7088 4.0871 3.0186 2.5357 2.4841 2.4841 1.5283 1.5283 1.1773 1.1773 1.1582 1.0192 1.0192 0.8163 0.8163 0.9804 0.9804 0.8097 0.8097 0.8126 0.8126 0.4389 0.4389 0.6562 0.6562 0.5072 0.5941 0.0271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20350.00248142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15620820 PAW double counting = 18916.21744049 -18771.74883202 entropy T*S EENTRO = 0.04356286 eigenvalues EBANDS = -2133.30661628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51194191 eV energy without entropy = -383.55550476 energy(sigma->0) = -383.52646286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2897341E-04 (-0.1677352E-04) number of electron 184.0000027 magnetization augmentation part 6.1478807 magnetization Broyden mixing: rms(total) = 0.48528E-02 rms(broyden)= 0.48524E-02 rms(prec ) = 0.50768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 7.7202 4.0706 2.7942 2.7942 2.4919 2.4919 1.5951 1.5951 1.1819 1.1819 1.0458 1.0458 0.8140 0.8140 1.0626 0.9373 0.9373 0.8092 0.8092 0.8295 0.8295 0.4389 0.4389 0.6425 0.6425 0.5072 0.6317 0.2419 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20350.00381190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15617856 PAW double counting = 18916.25016022 -18771.78155505 entropy T*S EENTRO = 0.04342531 eigenvalues EBANDS = -2133.30514429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51197088 eV energy without entropy = -383.55539619 energy(sigma->0) = -383.52644598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.2155667E-04 (-0.2103795E-06) number of electron 184.0000027 magnetization augmentation part 6.1478817 magnetization Broyden mixing: rms(total) = 0.46994E-02 rms(broyden)= 0.46994E-02 rms(prec ) = 0.49376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 7.7222 4.0694 2.7888 2.7888 2.4965 2.4965 1.5928 1.5928 1.1819 1.1819 1.0410 1.0410 1.0798 0.8136 0.8136 0.9430 0.9430 0.8047 0.8047 0.8217 0.8217 0.4389 0.4389 0.6419 0.6419 0.5072 0.6271 0.3711 0.2158 0.2158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20350.00133902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15615993 PAW double counting = 18916.34846086 -18771.87985218 entropy T*S EENTRO = 0.04355329 eigenvalues EBANDS = -2133.30770847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51194932 eV energy without entropy = -383.55550261 energy(sigma->0) = -383.52646709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) : 0.1646542E-05 (-0.1032129E-06) number of electron 184.0000027 magnetization augmentation part 6.1478817 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.88707067 -Hartree energ DENC = -20350.00138632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15617144 PAW double counting = 18916.35597919 -18771.88736828 entropy T*S EENTRO = 0.04355986 eigenvalues EBANDS = -2133.30767983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51194768 eV energy without entropy = -383.55550754 energy(sigma->0) = -383.52646763 -------------------------------------------------------------------------------------------------------- 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 -57.5778 2 -57.4168 3 -57.9606 4 -57.6616 5 -57.5743 6 -58.0311 7 -93.0584 8 -93.5173 9 -93.0304 10 -92.7600 11 -92.7497 12 -93.1853 13 -93.5855 14 -93.1476 15 -92.8138 16 -92.8635 17 -79.3610 18 -79.6960 19 -80.4237 20 -80.2415 21 -79.5110 22 -79.8241 23 -80.5103 24 -80.3029 25 -71.9425 26 -72.1998 27 -72.2123 28 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10.97067 10.22357 10.06380 -0.36539 1.47426 -0.04045 Kinetic 2745.94521 2742.46044 2721.02163 -7.80867 20.90107 3.55833 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1443722 -11.0811326 -11.3091056 0.2346577 -0.0208945 0.1581498 in kB -1.9839178 -1.9726599 -2.0132436 0.0417737 -0.0037196 0.0281538 external PRESSURE = -1.9899405 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES 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0.585E+02 0.325E+02 -.350E-01 0.162E+00 -.273E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15279 10.57390 4.64774 -0.007626 0.005187 -0.000096 7.71176 7.97064 3.91483 -0.007845 0.011037 0.000558 3.80581 9.14985 3.16647 -0.005504 -0.002732 -0.002091 19.65311 12.74218 7.54285 0.000980 -0.013378 -0.010263 16.75534 11.58825 7.55924 0.004062 -0.008245 0.024523 18.15484 15.48392 7.54056 0.004326 0.009810 0.003206 7.77102 9.83460 4.01998 -0.007882 0.004769 0.013854 4.75161 10.74441 3.43319 -0.002580 -0.000230 -0.002405 10.51432 10.81815 5.16097 0.019890 0.013409 0.005393 13.19016 9.52952 5.17302 -0.015324 -0.002758 -0.011920 10.94513 8.47628 7.02749 0.011671 0.015367 0.006937 18.46834 11.46536 6.82382 -0.001356 0.002122 -0.000542 19.58207 14.47490 6.86982 0.015338 0.010480 0.015127 19.37771 8.41303 6.76952 -0.027291 -0.008413 -0.025178 17.43093 6.38520 5.71364 0.043810 -0.057939 -0.022767 17.27803 7.30328 8.63915 -0.082944 -0.030723 -0.190219 8.14974 10.49888 2.55389 -0.011713 -0.010640 -0.003418 8.96934 10.23995 5.08527 0.004242 -0.004061 -0.006529 5.48671 11.26026 2.01863 -0.007073 -0.002953 -0.004789 3.69125 11.96777 3.83562 -0.004019 -0.002121 0.008190 18.40037 11.63094 5.17913 -0.009394 -0.004654 0.008826 19.05890 9.97017 7.18788 0.014211 0.002831 0.012170 19.45247 14.26026 5.21306 -0.000065 -0.006522 -0.008466 21.01148 15.30204 7.10498 -0.016423 -0.000034 -0.005624 11.55670 9.56001 5.78550 0.007710 0.003259 -0.003442 10.07173 9.23296 8.30859 0.000056 -0.007970 0.005643 13.84932 11.12421 5.26581 -0.008353 -0.023424 -0.019328 18.01762 7.36910 7.04124 0.020346 0.033339 0.104337 18.33382 7.67827 9.94308 0.070447 0.024934 0.038674 18.48246 5.13127 5.15473 -0.026309 0.010028 0.003701 5.80423 10.00205 5.52535 0.003312 0.000642 -0.009450 6.38720 11.59068 5.01077 0.006758 -0.000032 -0.006935 7.38226 10.89860 2.09277 0.007114 0.000787 -0.004485 7.55709 7.51197 4.90315 0.000642 -0.004752 -0.008105 8.66353 7.59120 3.51286 -0.000047 -0.008259 0.004846 6.90848 7.62872 3.24413 0.002488 0.001898 0.005598 3.01014 9.27307 2.41575 -0.000715 0.005047 -0.002112 3.33982 8.79455 4.09903 -0.003527 0.001594 0.003161 4.47804 8.35388 2.81208 0.001365 -0.002282 -0.000464 4.93239 11.72250 1.37001 -0.001267 -0.002002 0.005839 2.83994 11.72022 4.22724 0.004952 -0.001855 0.000811 11.00628 11.21792 3.81195 -0.005557 -0.000256 0.014350 10.48038 11.99587 6.07734 -0.001067 -0.010050 -0.009528 13.91046 8.48093 5.96226 -0.002498 -0.000309 -0.005716 13.25316 9.18301 3.72073 0.001541 -0.001838 0.006828 10.00057 7.49289 6.42362 0.002750 0.000722 0.000353 12.12915 7.79159 7.61726 0.001291 -0.003544 -0.002607 9.12304 9.56215 8.14459 0.001905 0.000573 0.000077 10.55246 9.84024 8.96908 -0.014096 -0.004052 -0.012239 14.53507 11.42248 4.57488 -0.000588 0.000979 0.012071 14.02381 11.56668 6.16524 0.001561 0.009811 -0.006723 19.52892 12.77298 8.63898 0.003620 0.001551 0.001565 20.67494 12.36567 7.35595 -0.001319 0.011387 0.000140 18.76935 12.47818 4.85209 0.002151 0.006614 -0.005117 16.76076 11.38874 8.64144 -0.005777 0.008260 0.002774 16.09292 10.84934 7.08259 0.016657 0.001467 0.008234 16.32272 12.58773 7.39699 -0.001715 -0.001151 0.002645 18.13246 16.49270 7.09998 -0.001568 -0.001779 -0.001821 18.21678 15.59442 8.63451 -0.001739 0.001878 0.004927 17.19299 15.00057 7.31255 -0.002862 0.002963 0.000945 19.69402 15.00776 4.64376 0.002808 0.003298 -0.005082 21.02135 16.00304 7.77422 -0.000625 0.000720 -0.002233 19.72409 8.31170 5.31856 0.002842 0.001783 0.002410 20.55302 8.00531 7.59128 0.007945 0.002324 0.014243 16.17784 5.74447 6.20700 0.001376 0.011553 0.002699 17.18625 7.24218 4.51999 -0.001543 0.005520 0.000822 16.16236 8.29108 8.73153 0.004833 -0.003324 0.025867 16.76134 5.91524 8.81443 0.010310 -0.005551 0.020654 18.53141 8.65010 10.16753 -0.005125 0.004136 0.007799 19.14424 7.09609 10.13942 0.007681 -0.005572 0.013919 19.22106 5.35225 4.49102 -0.008143 0.002181 -0.000322 18.76915 4.37570 5.77350 -0.011511 0.009143 -0.014700 ----------------------------------------------------------------------------------- total drift: -0.012753 -0.020968 0.027630 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5119476762 eV energy without entropy= -383.5555075388 energy(sigma->0) = -383.52646763 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 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 0.680 0.980 0.236 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.943 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 4.205 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.963 2.235 0.014 3.212 27 0.963 2.234 0.014 3.211 28 0.974 2.196 0.006 3.176 29 0.963 2.240 0.014 3.216 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 0.155 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 0.153 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 721.827 User time (sec): 645.368 System time (sec): 76.459 Elapsed time (sec): 724.480 Maximum memory used (kb): 1307056. Average memory used (kb): N/A Minor page faults: 397050 Major page faults: 0 Voluntary context switches: 13210