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 2024.09.04 20:47:21 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 = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | 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 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 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 = 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 = 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 Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 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 0.098 0.560 0.122- 19 2.20 3 2.55 2 0.919 0.278 0.454- 4 2.32 20 2.56 3 0.213 0.448 0.209- 8 2.33 7 2.37 24 2.51 1 2.55 17 2.57 4 0.192 0.286 0.362- 2 2.32 18 2.46 7 2.47 8 2.47 5 0.882 0.366 0.043- 10 2.41 7 2.54 23 2.64 6 0.004 0.488 0.543- 13 2.46 8 2.54 9 2.56 7 0.163 0.334 0.152- 21 2.25 3 2.37 4 2.47 5 2.54 8 0.190 0.409 0.411- 24 2.00 3 2.33 4 2.47 6 2.54 9 0.089 0.613 0.526- 34 1.83 6 2.56 10 0.844 0.274 0.899- 31 2.25 5 2.41 28 2.42 12 2.58 11 0.589 0.627 0.606- 12 0.104 0.205 0.811- 26 2.35 10 2.58 13 0.956 0.374 0.629- 15 2.34 31 2.36 6 2.46 14 0.858 0.496 0.927- 15 0.217 0.372 0.742- 13 2.34 29 2.61 16 0.210 0.513 0.902- 30 2.63 17 0.547 0.443 0.199- 22 1.91 23 2.39 30 2.46 3 2.57 18 0.398 0.228 0.500- 25 2.35 20 2.37 4 2.46 29 2.58 19 0.877 0.497 0.184- 1 2.20 24 2.53 20 0.634 0.234 0.359- 18 2.37 2 2.56 25 2.58 23 2.62 22 2.66 21 0.403 0.339 0.032- 7 2.25 26 2.26 23 2.34 30 2.37 22 0.611 0.363 0.289- 23 1.38 17 1.91 20 2.66 23 0.619 0.325 0.183- 22 1.38 21 2.34 17 2.39 20 2.62 5 2.64 24 0.958 0.401 0.327- 8 2.00 3 2.51 19 2.53 25 0.573 0.325 0.525- 29 1.27 18 2.35 20 2.58 26 0.358 0.254 0.895- 21 2.26 12 2.35 28 2.43 27 0.082 0.677 0.859- 28 0.617 0.214 0.786- 10 2.42 26 2.43 29 0.497 0.332 0.628- 25 1.27 31 2.50 18 2.58 15 2.61 30 0.494 0.450 0.975- 21 2.37 17 2.46 16 2.63 32 2.66 31 0.736 0.357 0.779- 10 2.25 13 2.36 29 2.50 32 0.603 0.481 0.749- 30 2.66 33 0.400 0.520 0.439- 34 0.087 0.701 0.469- 9 1.83 35 0.457 0.271 0.132- 36 0.713 0.760 0.904- ----------------------------------------------------------------------------- | | | 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 !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 2.5659458966 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 19.6631000000, 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 . 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 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 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 : 1632.9616 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 position of ions in fractional coordinates (direct lattice) 0.097513350 0.560279750 0.122238720 0.918748330 0.277650500 0.453722910 0.212994400 0.448317200 0.209075380 0.191585380 0.285955370 0.361805140 0.881632710 0.365883860 0.042912170 0.004185700 0.487585670 0.542982010 0.163282470 0.333805590 0.151955240 0.190117790 0.408768030 0.411345330 0.088518700 0.613194780 0.525896720 0.843859850 0.273564700 0.898793250 0.588717450 0.626985120 0.606072160 0.104381590 0.205364580 0.811482360 0.955571760 0.373694460 0.629345870 0.857674660 0.496038570 0.926985500 0.216512870 0.372161210 0.742285380 0.209710870 0.512902910 0.902383890 0.547410550 0.442783090 0.199071310 0.397545150 0.227972580 0.499958320 0.877062550 0.497462220 0.184156810 0.634236850 0.234056410 0.359465560 0.402932370 0.338602920 0.032148120 0.610874540 0.363109640 0.289092570 0.619262200 0.324912340 0.182957370 0.958325750 0.400954930 0.327368390 0.573381820 0.325152710 0.524921400 0.358276480 0.253626220 0.894708450 0.082090850 0.676954980 0.859022000 0.616986210 0.214280570 0.785881820 0.497346060 0.331659420 0.628134510 0.493804120 0.449706490 0.975408170 0.736205290 0.356804270 0.778794720 0.603163850 0.480945560 0.749147490 0.400194700 0.520293300 0.439119740 0.086733790 0.700935680 0.468586280 0.457103300 0.270983730 0.132369430 0.713120360 0.760196640 0.903775060 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: 3 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.043498497 0.025428340 0.046137123 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 0.333333 0.000000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.333333 0.500000 0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.333333 0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 0.333333 0.500000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.043498 0.000000 0.000000 2.000000 0.000000 0.025428 0.000000 1.000000 0.043498 0.025428 0.000000 2.000000 0.000000 0.000000 0.046137 1.000000 0.043498 0.000000 0.046137 2.000000 0.000000 0.025428 0.046137 1.000000 0.043498 0.025428 0.046137 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 108 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 = 207360 max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445 dimension x,y,z NGX = 40 NGY = 96 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108 support grid NGXF= 80 NGYF= 192 NGZF= 108 ions per type = 32 2 2 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.134E-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 = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 142.0000 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 = 0.23E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 45.36 306.10 Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047 Thomas-Fermi vector in A = 1.815976 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 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 : 1632.96 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.04349850 0.00000000 0.00000000 0.167 0.00000000 0.02542834 0.00000000 0.083 0.04349850 0.02542834 0.00000000 0.167 0.00000000 0.00000000 0.04613712 0.083 0.04349850 0.00000000 0.04613712 0.167 0.00000000 0.02542834 0.04613712 0.083 0.04349850 0.02542834 0.04613712 0.167 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.33333333 0.00000000 0.00000000 0.167 0.00000000 0.50000000 0.00000000 0.083 0.33333333 0.50000000 0.00000000 0.167 0.00000000 0.00000000 0.50000000 0.083 0.33333333 0.00000000 0.50000000 0.167 0.00000000 0.50000000 0.50000000 0.083 0.33333333 0.50000000 0.50000000 0.167 position of ions in fractional coordinates (direct lattice) 0.09751335 0.56027975 0.12223872 0.91874833 0.27765050 0.45372291 0.21299440 0.44831720 0.20907538 0.19158538 0.28595537 0.36180514 0.88163271 0.36588386 0.04291217 0.00418570 0.48758567 0.54298201 0.16328247 0.33380559 0.15195524 0.19011779 0.40876803 0.41134533 0.08851870 0.61319478 0.52589672 0.84385985 0.27356470 0.89879325 0.58871745 0.62698512 0.60607216 0.10438159 0.20536458 0.81148236 0.95557176 0.37369446 0.62934587 0.85767466 0.49603857 0.92698550 0.21651287 0.37216121 0.74228538 0.20971087 0.51290291 0.90238389 0.54741055 0.44278309 0.19907131 0.39754515 0.22797258 0.49995832 0.87706255 0.49746222 0.18415681 0.63423685 0.23405641 0.35946556 0.40293237 0.33860292 0.03214812 0.61087454 0.36310964 0.28909257 0.61926220 0.32491234 0.18295737 0.95832575 0.40095493 0.32736839 0.57338182 0.32515271 0.52492140 0.35827648 0.25362622 0.89470845 0.08209085 0.67695498 0.85902200 0.61698621 0.21428057 0.78588182 0.49734606 0.33165942 0.62813451 0.49380412 0.44970649 0.97540817 0.73620529 0.35680427 0.77879472 0.60316385 0.48094556 0.74914749 0.40019470 0.52029330 0.43911974 0.08673379 0.70093568 0.46858628 0.45710330 0.27098373 0.13236943 0.71312036 0.76019664 0.90377506 position of ions in cartesian coordinates (Angst): 0.74725455 11.01683675 1.32473279 7.04046033 5.45946955 4.91711314 1.63219739 8.81530594 2.26580425 1.46813793 5.62276904 3.92097637 6.75603962 7.19441093 0.46505034 0.03207544 9.58744579 5.88443722 1.25124990 6.56365270 1.64677844 1.45689164 8.03764665 4.45785629 0.67832765 12.05731028 5.69927949 6.46658242 5.37913005 9.74045614 4.51140069 12.32847111 6.56816158 0.79988656 4.03810427 8.79424532 7.32264195 7.34799154 6.82038482 6.57244669 9.75365601 10.04598288 1.65915977 7.31784309 8.04433966 1.60703537 10.08526121 9.77936884 4.19486179 8.70648818 2.15738755 3.04642824 4.48264764 5.41817830 6.72101803 9.78164938 1.99575523 4.86022041 4.60227460 3.89562173 3.08771104 6.65798308 0.34839753 4.68119269 7.13986116 3.13297135 4.74546816 6.38878383 1.98275659 7.34374605 7.88401688 3.54777636 4.39388222 6.39351025 5.68870969 2.74550849 4.98707773 9.69618810 0.62907039 13.31103347 9.30944476 4.72802703 4.21342028 8.51680561 3.81121259 6.52145234 6.80725700 3.78407035 8.84262368 10.57075194 5.64161476 7.01587804 8.44000087 4.62210490 9.45688064 8.11870613 3.06673201 10.23057919 4.75885479 0.66464971 13.78256837 5.07819135 3.50282830 5.32838018 1.43452193 5.46471263 14.94782255 9.79444531 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696 k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692 k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692 k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646 k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736 k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656 maximum and minimum number of plane-waves per node : 29736 29646 maximum number of plane-waves: 29736 maximum index in each direction: IXMAX= 12 IYMAX= 32 IZMAX= 17 IXMIN= -12 IYMIN= -32 IZMIN= -18 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 50 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 72 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 396820. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3290. kBytes fftplans : 19938. kBytes grid : 66726. kBytes one-center: 221. kBytes wavefun : 276645. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 65 NGZ = 35 (NGX = 80 NGY =192 NGZ =108) gives a total of 56875 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 142.0000000 magnetization 36.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1360 Maximum index for augmentation-charges 1484 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.151 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 4x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6553756E+03 (-0.4111685E+04) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10692.88126145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.65176383 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00128729 eigenvalues EBANDS = -190.91387267 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 655.37561674 eV energy without entropy = 655.37690403 energy(sigma->0) = 655.37604583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.6798196E+03 (-0.6396891E+03) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10692.88126145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.65176383 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.00560030 eigenvalues EBANDS = -870.74033494 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.44395795 eV energy without entropy = -24.44955825 energy(sigma->0) = -24.44582472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 4653 total energy-change (2. order) :-0.9406555E+02 (-0.9016362E+02) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10692.88126145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.65176383 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.00823266 eigenvalues EBANDS = -964.80851237 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -118.50950302 eV energy without entropy = -118.51773568 energy(sigma->0) = -118.51224724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 4941 total energy-change (2. order) :-0.4611754E+01 (-0.4568996E+01) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10692.88126145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.65176383 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.00528596 eigenvalues EBANDS = -969.41731958 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -123.12125693 eV energy without entropy = -123.12654289 energy(sigma->0) = -123.12301891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 5094 total energy-change (2. order) :-0.1612959E+00 (-0.1611666E+00) number of electron 141.9999925 magnetization 31.8694124 augmentation part -6.8551593 magnetization 23.6571207 Broyden mixing: rms(total) = 0.29833E+01 rms(broyden)= 0.29829E+01 rms(prec ) = 0.34848E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10692.88126145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -244.65176383 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.00511346 eigenvalues EBANDS = -969.57844297 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -123.28255282 eV energy without entropy = -123.28766628 energy(sigma->0) = -123.28425730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 4284 total energy-change (2. order) : 0.2498474E+02 (-0.1140296E+02) number of electron 141.9999975 magnetization 30.4595285 augmentation part -8.0083528 magnetization 21.2092678 Broyden mixing: rms(total) = 0.34264E+01 rms(broyden)= 0.34251E+01 rms(prec ) = 0.43073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5012 0.5012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10891.70829146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.53322523 PAW double counting = 6092.95911644 -5536.30999281 entropy T*S EENTRO = -0.01155317 eigenvalues EBANDS = -760.94127859 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.29781065 eV energy without entropy = -98.28625747 energy(sigma->0) = -98.29395959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 4293 total energy-change (2. order) : 0.8550032E+01 (-0.5802533E+01) number of electron 141.9999944 magnetization 27.6383823 augmentation part -6.9577142 magnetization 18.1161101 Broyden mixing: rms(total) = 0.17228E+01 rms(broyden)= 0.17215E+01 rms(prec ) = 0.19683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6692 1.0226 0.3158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10810.45802527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.98710862 PAW double counting = 6983.35094439 -6426.59255428 entropy T*S EENTRO = -0.01894943 eigenvalues EBANDS = -832.28949960 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.74777864 eV energy without entropy = -89.72882921 energy(sigma->0) = -89.74146216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 4059 total energy-change (2. order) : 0.4019153E+01 (-0.1245133E+01) number of electron 141.9999934 magnetization 24.8209205 augmentation part -6.8086250 magnetization 14.3210591 Broyden mixing: rms(total) = 0.12561E+01 rms(broyden)= 0.12558E+01 rms(prec ) = 0.14044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7924 1.3069 0.3691 0.7013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10843.09865614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.90354920 PAW double counting = 9042.62809953 -8486.34884109 entropy T*S EENTRO = 0.00823144 eigenvalues EBANDS = -796.26132404 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.72862532 eV energy without entropy = -85.73685676 energy(sigma->0) = -85.73136914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4680 total energy-change (2. order) :-0.2134442E+01 (-0.9001365E+00) number of electron 141.9999965 magnetization 23.1577665 augmentation part -7.6624492 magnetization 12.5725547 Broyden mixing: rms(total) = 0.15278E+01 rms(broyden)= 0.15262E+01 rms(prec ) = 0.18373E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6834 1.2871 0.8753 0.2856 0.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10868.79424969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.50591597 PAW double counting = 10571.50716821 -10015.85198630 entropy T*S EENTRO = -0.00486634 eigenvalues EBANDS = -772.46063129 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.86306720 eV energy without entropy = -87.85820086 energy(sigma->0) = -87.86144508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 4122 total energy-change (2. order) :-0.1059342E+01 (-0.1284250E+01) number of electron 141.9999945 magnetization 20.8476936 augmentation part -7.1457852 magnetization 9.9118403 Broyden mixing: rms(total) = 0.65228E+00 rms(broyden)= 0.65042E+00 rms(prec ) = 0.75850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8083 1.8591 1.1107 0.4868 0.3561 0.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10884.72896596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.36754143 PAW double counting = 11415.73748626 -10860.23394664 entropy T*S EENTRO = 0.00963527 eigenvalues EBANDS = -756.58649082 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.92240914 eV energy without entropy = -88.93204441 energy(sigma->0) = -88.92562090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3897 total energy-change (2. order) :-0.2231453E+01 (-0.3155254E+00) number of electron 141.9999953 magnetization 18.8623081 augmentation part -7.3546481 magnetization 8.2361234 Broyden mixing: rms(total) = 0.87317E+00 rms(broyden)= 0.87216E+00 rms(prec ) = 0.96908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8219 1.9913 1.2504 0.6864 0.4466 0.3514 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10890.76060052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.29255864 PAW double counting = 12039.67100737 -11484.23006583 entropy T*S EENTRO = -0.01450153 eigenvalues EBANDS = -751.77455744 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15386242 eV energy without entropy = -91.13936088 energy(sigma->0) = -91.14902857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4383 total energy-change (2. order) :-0.2907009E+01 (-0.3128390E+00) number of electron 141.9999947 magnetization 17.3890469 augmentation part -7.1461026 magnetization 8.1282261 Broyden mixing: rms(total) = 0.41905E+00 rms(broyden)= 0.41849E+00 rms(prec ) = 0.43658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8162 2.2392 0.9353 0.9353 0.5684 0.4848 0.3315 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10889.47026078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -229.93612960 PAW double counting = 12149.50110663 -11593.98798788 entropy T*S EENTRO = -0.00457467 eigenvalues EBANDS = -754.41043963 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.06087175 eV energy without entropy = -94.05629708 energy(sigma->0) = -94.05934686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3798 total energy-change (2. order) :-0.1714903E+01 (-0.1114743E+00) number of electron 141.9999947 magnetization 15.0857410 augmentation part -7.1314275 magnetization 6.2582549 Broyden mixing: rms(total) = 0.36362E+00 rms(broyden)= 0.36336E+00 rms(prec ) = 0.37433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8767 2.3009 1.2554 0.8869 0.8869 0.6350 0.4976 0.3330 0.2182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10893.73994908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -230.87973301 PAW double counting = 12188.52816042 -11633.04930351 entropy T*S EENTRO = -0.00730992 eigenvalues EBANDS = -750.87505351 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.77577443 eV energy without entropy = -95.76846451 energy(sigma->0) = -95.77333779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3178546E+01 (-0.1504998E+00) number of electron 141.9999947 magnetization 10.9988382 augmentation part -7.1369850 magnetization 2.8709592 Broyden mixing: rms(total) = 0.28041E+00 rms(broyden)= 0.28014E+00 rms(prec ) = 0.28503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 3.3207 1.8332 0.9364 0.9364 0.8588 0.5485 0.5097 0.3328 0.2183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10897.73307121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -232.78174800 PAW double counting = 12023.80912109 -11468.31514127 entropy T*S EENTRO = -0.00678346 eigenvalues EBANDS = -748.17411156 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.95432022 eV energy without entropy = -98.94753676 energy(sigma->0) = -98.95205907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3906 total energy-change (2. order) :-0.5386684E+01 (-0.4375228E+00) number of electron 141.9999947 magnetization 9.1263351 augmentation part -7.1051826 magnetization 2.3142357 Broyden mixing: rms(total) = 0.21321E+00 rms(broyden)= 0.21291E+00 rms(prec ) = 0.22883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1274 4.1224 1.8182 1.1069 1.1069 0.8699 0.6024 0.6024 0.4944 0.3327 0.2183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 7008.79004539 -Hartree energ DENC = -10900.15465738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.13090553 PAW double counting = 11738.83312295 -11183.23753647 entropy T*S EENTRO = -0.01171071 eigenvalues EBANDS = -747.88673129 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.34100427 eV energy without entropy = -104.32929355 energy(sigma->0) = -104.33710070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) ---------------------------------------