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 2024.09.13 18:17:13 running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on NCORE= 1 cores, 2 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 = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 0.32 0.77 1.11 0.73 NPAR = 2 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- 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 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 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 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 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 3 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 4 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 0.666 0.355 0.484- 2 1.04 3 1.04 2 0.678 0.374 0.549- 1 1.04 3 0.652 0.289 0.492- 1 1.04 4 0.282 0.752 0.683- 25 1.10 5 0.198 0.710 0.684- 25 1.11 6 0.260 0.663 0.756- 25 1.10 7 0.337 0.743 0.363- 26 1.11 8 0.265 0.806 0.398- 26 1.11 9 0.347 0.841 0.429- 26 1.10 10 0.158 0.395 0.653- 27 1.10 11 0.242 0.356 0.640- 27 1.10 12 0.226 0.473 0.658- 27 1.10 13 0.336 0.185 0.493- 28 1.13 14 0.250 0.217 0.504- 28 1.14 15 0.290 0.213 0.394- 28 1.13 16 0.157 0.721 0.509- 29 1.10 17 0.177 0.672 0.404- 29 1.10 18 0.148 0.604 0.493- 29 1.10 19 0.181 0.472 0.340- 30 1.11 20 0.256 0.426 0.293- 30 1.11 21 0.195 0.355 0.344- 30 1.10 22 0.324 0.558 0.398- 24 1.12 23 0.355 0.531 0.505- 24 1.11 24 0.308 0.538 0.467- 23 1.11 22 1.12 32 1.91 31 1.96 25 0.252 0.691 0.690- 6 1.10 4 1.10 5 1.11 33 1.42 26 0.315 0.783 0.418- 9 1.10 7 1.11 8 1.11 34 1.42 27 0.207 0.411 0.626- 10 1.10 11 1.10 12 1.10 35 1.43 28 0.298 0.234 0.466- 13 1.13 15 1.13 14 1.14 36 1.53 29 0.179 0.662 0.477- 16 1.10 18 1.10 17 1.10 32 1.87 30 0.220 0.420 0.349- 21 1.10 20 1.11 19 1.11 31 1.89 31 0.265 0.421 0.460- 35 1.68 36 1.71 30 1.89 24 1.96 32 0.267 0.642 0.517- 33 1.66 34 1.67 29 1.87 24 1.91 33 0.270 0.626 0.626- 25 1.42 32 1.66 34 0.313 0.733 0.499- 26 1.42 32 1.67 35 0.200 0.423 0.532- 27 1.43 31 1.68 36 0.317 0.332 0.475- 28 1.53 31 1.71 LATTYP: Found a simple tetragonal cell. ALAT = 15.0000000000 C/A-ratio = 1.3333333333 Lattice vectors: A1 = ( 0.0000000000, 15.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 15.0000000000) A3 = ( 20.0000000000, 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The overall 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 : 4500.0000 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 position of ions in fractional coordinates (direct lattice) 0.665937610 0.355417140 0.484272010 0.678182730 0.373860680 0.549265750 0.651686120 0.288822880 0.491506220 0.282108330 0.752333040 0.682534810 0.198179970 0.709704940 0.683779260 0.259925460 0.663180610 0.756383360 0.336702430 0.743421800 0.362916660 0.264669680 0.805828600 0.397836450 0.346788640 0.841482400 0.429371990 0.157830880 0.394861800 0.653161090 0.242091360 0.355962700 0.639811150 0.226101110 0.472681480 0.657537340 0.336407970 0.185137240 0.493138050 0.250415090 0.217227910 0.503592150 0.290366680 0.212776660 0.394303490 0.157485580 0.721009780 0.508595420 0.177293340 0.671839820 0.404215530 0.147706310 0.603845050 0.492995760 0.181029520 0.471820280 0.339931410 0.255963860 0.425777410 0.293373080 0.194894720 0.354700390 0.344466630 0.323500920 0.558105300 0.398120010 0.354729060 0.530578520 0.505312920 0.307775770 0.538165050 0.466857550 0.251551140 0.691483080 0.689708880 0.314936310 0.782563780 0.418235950 0.207381580 0.411239640 0.625670570 0.298318660 0.233583240 0.466073810 0.179359720 0.661704290 0.476902900 0.219710870 0.419725560 0.348717310 0.264753690 0.421342860 0.459598550 0.266606460 0.641580890 0.516745920 0.270034950 0.625794470 0.625907710 0.312870380 0.732531080 0.498556520 0.200422090 0.423055300 0.531772700 0.316850390 0.332048870 0.475070800 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 Length of vectors 0.025000000 0.033333333 0.033333333 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.500000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.025000 0.000000 0.000000 1.000000 0.000000 0.033333 0.000000 1.000000 0.000000 0.000000 0.033333 1.000000 0.025000 0.033333 0.000000 1.000000 0.025000 0.000000 0.033333 1.000000 0.000000 0.033333 0.033333 1.000000 0.025000 0.033333 0.033333 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 80 number of dos NEDOS = 301 number of ions NIONS = 36 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 627200 max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859 dimension x,y,z NGX = 98 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160 support grid NGXF= 196 NGYF= 160 NGZF= 160 ions per type = 1 22 7 2 4 NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 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 = 2 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. 32.61 24.46 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= -0.914E-26a.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 = 14.00 1.00 12.01 28.09 16.00 Ionic Valenz ZVAL = 5.00 1.00 4.00 4.00 6.00 Atomic Wigner-Seitz radii RWIGS = 0.75 0.32 0.77 1.11 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 87.0000 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 = 0.31E-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 = 0.439383 0.830314 2.626712 0.193058 Thomas-Fermi vector in A = 1.413435 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 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 36 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 : 4500.00 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02500000 0.00000000 0.00000000 0.125 0.00000000 0.03333333 0.00000000 0.125 0.00000000 0.00000000 0.03333333 0.125 0.02500000 0.03333333 0.00000000 0.125 0.02500000 0.00000000 0.03333333 0.125 0.00000000 0.03333333 0.03333333 0.125 0.02500000 0.03333333 0.03333333 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.66593761 0.35541714 0.48427201 0.67818273 0.37386068 0.54926575 0.65168612 0.28882288 0.49150622 0.28210833 0.75233304 0.68253481 0.19817997 0.70970494 0.68377926 0.25992546 0.66318061 0.75638336 0.33670243 0.74342180 0.36291666 0.26466968 0.80582860 0.39783645 0.34678864 0.84148240 0.42937199 0.15783088 0.39486180 0.65316109 0.24209136 0.35596270 0.63981115 0.22610111 0.47268148 0.65753734 0.33640797 0.18513724 0.49313805 0.25041509 0.21722791 0.50359215 0.29036668 0.21277666 0.39430349 0.15748558 0.72100978 0.50859542 0.17729334 0.67183982 0.40421553 0.14770631 0.60384505 0.49299576 0.18102952 0.47182028 0.33993141 0.25596386 0.42577741 0.29337308 0.19489472 0.35470039 0.34446663 0.32350092 0.55810530 0.39812001 0.35472906 0.53057852 0.50531292 0.30777577 0.53816505 0.46685755 0.25155114 0.69148308 0.68970888 0.31493631 0.78256378 0.41823595 0.20738158 0.41123964 0.62567057 0.29831866 0.23358324 0.46607381 0.17935972 0.66170429 0.47690290 0.21971087 0.41972556 0.34871731 0.26475369 0.42134286 0.45959855 0.26660646 0.64158089 0.51674592 0.27003495 0.62579447 0.62590771 0.31287038 0.73253108 0.49855652 0.20042209 0.42305530 0.53177270 0.31685039 0.33204887 0.47507080 position of ions in cartesian coordinates (Angst): 13.31875220 5.33125710 7.26408015 13.56365460 5.60791020 8.23898625 13.03372240 4.33234320 7.37259330 5.64216660 11.28499560 10.23802215 3.96359940 10.64557410 10.25668890 5.19850920 9.94770915 11.34575040 6.73404860 11.15132700 5.44374990 5.29339360 12.08742900 5.96754675 6.93577280 12.62223600 6.44057985 3.15661760 5.92292700 9.79741635 4.84182720 5.33944050 9.59716725 4.52202220 7.09022220 9.86306010 6.72815940 2.77705860 7.39707075 5.00830180 3.25841865 7.55388225 5.80733360 3.19164990 5.91455235 3.14971160 10.81514670 7.62893130 3.54586680 10.07759730 6.06323295 2.95412620 9.05767575 7.39493640 3.62059040 7.07730420 5.09897115 5.11927720 6.38666115 4.40059620 3.89789440 5.32050585 5.16699945 6.47001840 8.37157950 5.97180015 7.09458120 7.95867780 7.57969380 6.15551540 8.07247575 7.00286325 5.03102280 10.37224620 10.34563320 6.29872620 11.73845670 6.27353925 4.14763160 6.16859460 9.38505855 5.96637320 3.50374860 6.99110715 3.58719440 9.92556435 7.15354350 4.39421740 6.29588340 5.23075965 5.29507380 6.32014290 6.89397825 5.33212920 9.62371335 7.75118880 5.40069900 9.38691705 9.38861565 6.25740760 10.98796620 7.47834780 4.00844180 6.34582950 7.97659050 6.33700780 4.98073305 7.12606200 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700 k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700 k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648 maximum and minimum number of plane-waves per node : 81909 81648 maximum number of plane-waves: 81909 maximum index in each direction: IXMAX= 32 IYMAX= 24 IZMAX= 24 IXMIN= -33 IYMIN= -24 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 140 to avoid them WARNING: aliasing errors must be expected set NGY to 98 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 1277132. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 4073. kBytes fftplans : 87706. kBytes grid : 314101. kBytes one-center: 221. kBytes wavefun : 841031. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 65 NGY = 49 NGZ = 49 (NGX =196 NGY =160 NGZ =160) gives a total of 156065 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 87.0000000 magnetization 36.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2539 Maximum index for augmentation-charges 2247 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.107 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 3088 total energy-change (2. order) : 0.6755603E+03 (-0.2087179E+04) number of electron 87.0000000 magnetization 36.0000000 augmentation part 87.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 5639.09105791 -Hartree energ DENC = -8217.96859891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 263.02224749 PAW double counting = 2564.72054280 -2541.99018201 entropy T*S EENTRO = -0.00564552 eigenvalues EBANDS = -541.73737064 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 675.56029293 eV energy without entropy = 675.56593845 energy(sigma->0) = 675.56217477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4368 total energy-change (2. order) :-0.5762755E+03 (-0.5228680E+03) number of electron 87.0000000 magnetization 36.0000000 augmentation part 87.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 5639.09105791 -Hartree energ DENC = -8217.96859891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 263.02224749 PAW double counting = 2564.72054280 -2541.99018201 entropy T*S EENTRO = 0.00053563 eigenvalues EBANDS = -1118.01908397 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.28476074 eV energy without entropy = 99.28422512 energy(sigma->0) = 99.28458220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2450697E+03 (-0.2430441E+03) number of electron 87.0000000 magnetization 36.0000000 augmentation part 87.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 5639.09105791 -Hartree energ DENC = -8217.96859891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 263.02224749 PAW double counting = 2564.72054280 -2541.99018201 entropy T*S EENTRO = 0.02102140 eigenvalues EBANDS = -1363.10924664 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -145.78491615 eV energy without entropy = -145.80593755 energy(sigma->0) = -145.79192328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3504 total energy-change (2. order) :-0.2243669E+02 (-0.2232217E+02) number of electron 87.0000000 magnetization 36.0000000 augmentation part 87.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 5639.09105791 -Hartree energ DENC = -8217.96859891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 263.02224749 PAW double counting = 2564.72054280 -2541.99018201 entropy T*S EENTRO = 0.02679322 eigenvalues EBANDS = -1385.55170591 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -168.22160361 eV energy without entropy = -168.24839682 energy(sigma->0) = -168.23053468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3784 total energy-change (2. order) :-0.4832360E+00 (-0.4818263E+00) number of electron 86.9999983 magnetization 30.9695110 augmentation part 4.2220422 magnetization 30.1099865 Broyden mixing: rms(total) = 0.41401E+01 rms(broyden)= 0.41371E+01 rms(prec ) = 0.43113E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 5639.09105791 -Hartree energ DENC = -8217.96859891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 263.02224749 PAW double counting = 2564.72054280 -2541.99018201 entropy T*S EENTRO = 0.02692026 eigenvalues EBANDS = -1386.03506897 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -168.70483962 eV energy without entropy = -168.73175988 energy(sigma->0) = -168.71381304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) : 0.9830173E+02 (-0.2424476E+02) number of electron 86.9999987 magnetization 26.4810983 augmentation part 3.8208597 magnetization 25.1734224 Broyden mixing: rms(total) = 0.20006E+01 rms(broyden)= 0.19995E+01 rms(prec ) = 0.20845E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9124 0.9124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 5639.09105791 -Hartree energ DENC = -8416.73742040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.65321028 PAW double counting = 4150.11224623 -4129.54343344 entropy T*S EENTRO = 0.01470820 eigenvalues EBANDS = -1183.42171711 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -70.40310652 eV energy without entropy = -70.41781473 energy(sigma->0) = -70.40800926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3344 total energy-change (2. order) :-0.5072179E+02 (-0.3998968E+01) number of electron 86.9999989 magnetization 22.5472436 augmentation part 3.5423006 magnetization 21.3104395 Broyden mixing: rms(total) = 0.12807E+01 rms(broyden)= 0.12804E+01 rms(prec ) = 0.13193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 1.0339 0.7821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 5639.09105791 -Hartree energ DENC = -8519.06603225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 322.84659121 PAW double counting = 5558.28159952 -5538.41391040 entropy T*S EENTRO = 0.01337091 eigenvalues EBANDS = -1094.30581042 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -121.12489171 eV energy without entropy = -121.13826262 energy(sigma->0) = -121.12934868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3184 total energy-change (2. order) :-0.1470767E+02 (-0.6303112E+00) number of electron 86.9999989 magnetization 16.9365324 augmentation part 3.5332577 magnetization 15.7745854 Broyden mixing: rms(total) = 0.83647E+00 rms(broyden)= 0.83639E+00 rms(prec ) = 0.86034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 1.6834 1.1224 0.6566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 5639.09105791 -Hartree energ DENC = -8556.37393930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 314.09660982 PAW double counting = 6374.79125555 -6354.78105118 entropy T*S EENTRO = 0.01306062 eigenvalues EBANDS = -1063.09779878 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.83256356 eV energy without entropy = -135.84562418 energy(sigma->0) = -135.83691710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3032 total energy-change (2. order) :-0.2690237E+02 (-0.1206739E+01) number of electron 86.9999987 magnetization 13.7320547 augmentation part 3.5506255 magnetization 12.6419123 Broyden mixing: rms(total) = 0.43480E+00 rms(broyden)= 0.43465E+00 rms(prec ) = 0.44456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2349 2.1915 1.3017 0.7706 0.6760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 5639.09105791 -Hartree energ DENC = -8592.85122519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 295.52065438 PAW double counting = 7133.53667377 -7113.34806877 entropy T*S EENTRO = 0.01657472 eigenvalues EBANDS = -1035.12884579 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -162.73493716 eV energy without entropy = -162.75151188 energy(sigma->0) = -162.74046207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3416 total energy-change (2. order) :-0.1132892E+02 (-0.5178021E+00) number of electron 86.9999987 magnetization 9.6688153 augmentation part 3.5221549 magnetization 8.6086222 Broyden mixing: rms(total) = 0.33523E+00 rms(broyden)= 0.33512E+00 rms(prec ) = 0.34326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 1.9539 1.9539 0.8692 0.8692 0.6270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 5639.09105791 -Hartree energ DENC = -8608.42055016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 288.18121289 PAW double counting = 7285.14832494 -7264.91731745 entropy T*S EENTRO = 0.01982315 eigenvalues EBANDS = -1023.59464986 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.06385677 eV energy without entropy = -174.08367992 energy(sigma->0) = -174.07046449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2888 total energy-change (2. order) :-0.8340415E+01 (-0.4224667E+00) number of electron 86.9999987 magnetization 5.7637063 augmentation part 3.4947409 magnetization 4.7490853 Broyden mixing: rms(total) = 0.22023E+00 rms(broyden)= 0.22014E+00 rms(prec ) = 0.22459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 2.7593 2.5418 1.1622 0.8828 0.7259 0.6110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 6.34847707 Ewald energy TEWEN = 5639.09105791 -Hartree energ DENC = -8612.33830735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 281.84928875 PAW double counting = 7185.82680437 -7165.51866706 entropy T*S EENTRO = 0.02046805 eigenvalues EBANDS = -1021.76315788 atomic energy EATOM = 3504.07976474 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.40427141 eV energy without entropy = -182.42473946 energy(sigma->0) = -182.41109409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) ---------------------------------------