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 2024.09.01 22:39:05 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 0.938 0.537 0.076- 19 2.30 3 2.42 14 2.44 2 0.853 0.310 0.392- 20 2.31 13 2.32 4 2.35 24 2.47 3 0.133 0.457 0.174- 8 2.32 17 2.38 7 2.40 1 2.42 4 0.145 0.310 0.328- 7 2.34 2 2.35 8 2.37 18 2.43 5 0.821 0.327 0.033- 7 2.35 14 2.36 23 2.39 10 2.39 6 0.952 0.456 0.513- 8 2.35 24 2.40 13 2.42 9 2.46 11 2.51 7 0.099 0.339 0.121- 4 2.34 21 2.34 5 2.35 3 2.40 8 0.179 0.427 0.378- 3 2.32 6 2.35 22 2.35 4 2.37 9 0.898 0.576 0.568- 11 2.32 27 2.42 6 2.46 10 0.777 0.253 0.862- 28 2.38 5 2.39 12 2.39 31 2.46 11 0.120 0.521 0.674- 9 2.32 16 2.33 25 2.41 6 2.51 12 0.014 0.225 0.727- 26 2.36 10 2.39 15 2.52 13 0.916 0.342 0.593- 31 2.29 2 2.32 15 2.37 6 2.42 14 0.864 0.437 0.952- 32 2.33 5 2.36 16 2.37 1 2.44 15 0.174 0.337 0.715- 29 2.36 16 2.37 13 2.37 26 2.47 12 2.52 16 0.118 0.438 0.828- 30 2.31 11 2.33 14 2.37 15 2.37 17 0.436 0.453 0.125- 30 2.32 19 2.33 3 2.38 23 2.45 18 0.339 0.237 0.447- 20 2.31 4 2.43 29 2.44 19 0.715 0.486 0.184- 1 2.30 17 2.33 24 2.35 20 0.568 0.284 0.339- 18 2.31 2 2.31 23 2.37 21 0.335 0.315 0.990- 7 2.34 26 2.35 30 2.38 23 2.38 22 0.452 0.439 0.476- 8 2.35 29 2.37 25 2.37 24 2.41 23 0.552 0.337 0.142- 20 2.37 21 2.38 5 2.39 17 2.45 24 0.726 0.425 0.371- 19 2.35 6 2.40 22 2.41 2 2.47 25 0.404 0.541 0.586- 33 1.73 27 2.35 22 2.37 11 2.41 26 0.284 0.237 0.830- 21 2.35 12 2.36 28 2.42 15 2.47 27 0.660 0.548 0.705- 34 1.67 25 2.35 32 2.36 9 2.42 28 0.556 0.215 0.724- 10 2.38 26 2.42 31 2.52 29 0.413 0.333 0.579- 15 2.36 22 2.37 31 2.40 18 2.44 30 0.390 0.427 0.919- 32 2.31 16 2.31 17 2.32 21 2.38 31 0.667 0.335 0.709- 13 2.29 32 2.34 29 2.40 10 2.46 28 2.52 32 0.642 0.441 0.805- 30 2.31 14 2.33 31 2.34 27 2.36 33 0.374 0.608 0.485- 35 0.99 25 1.73 34 0.645 0.607 0.816- 36 0.98 27 1.67 35 0.287 0.642 0.512- 33 0.99 36 0.744 0.612 0.873- 34 0.98 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) 0.938342280 0.536909180 0.076335110 0.852637120 0.309933440 0.392400040 0.133274180 0.456579590 0.173837280 0.145485520 0.310104270 0.327759610 0.820557820 0.327261370 0.032918560 0.952410400 0.456393440 0.513159130 0.099140570 0.338719440 0.120850480 0.179278130 0.426591760 0.378354340 0.897657730 0.575773460 0.568235930 0.777226840 0.252662580 0.861504790 0.120032620 0.520923500 0.674118330 0.014368910 0.225084220 0.726839620 0.916363890 0.342477300 0.593418320 0.863836490 0.437419940 0.952161820 0.173806190 0.337026290 0.714987730 0.118451510 0.438024810 0.828237050 0.436120560 0.452603440 0.124993480 0.338502290 0.237014220 0.446823700 0.715254030 0.485916010 0.184452340 0.568172700 0.284426550 0.338893270 0.334983210 0.315172320 0.990390920 0.451640800 0.438533750 0.475826540 0.551586400 0.336782970 0.142412540 0.726089410 0.424748490 0.371094800 0.404250610 0.540894060 0.586274660 0.283926900 0.237230780 0.829704030 0.659514310 0.547978490 0.705299430 0.555826790 0.214588600 0.724329250 0.413281250 0.333443950 0.578585680 0.390014890 0.427277280 0.918634030 0.666791840 0.335168560 0.709354760 0.641733920 0.441405040 0.804980790 0.374220710 0.607661980 0.484556670 0.645377990 0.606967090 0.816183370 0.286962220 0.641791200 0.512061240 0.743942460 0.612056630 0.873400790 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 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.050856681 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 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 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 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 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.93834228 0.53690918 0.07633511 0.85263712 0.30993344 0.39240004 0.13327418 0.45657959 0.17383728 0.14548552 0.31010427 0.32775961 0.82055782 0.32726137 0.03291856 0.95241040 0.45639344 0.51315913 0.09914057 0.33871944 0.12085048 0.17927813 0.42659176 0.37835434 0.89765773 0.57577346 0.56823593 0.77722684 0.25266258 0.86150479 0.12003262 0.52092350 0.67411833 0.01436891 0.22508422 0.72683962 0.91636389 0.34247730 0.59341832 0.86383649 0.43741994 0.95216182 0.17380619 0.33702629 0.71498773 0.11845151 0.43802481 0.82823705 0.43612056 0.45260344 0.12499348 0.33850229 0.23701422 0.44682370 0.71525403 0.48591601 0.18445234 0.56817270 0.28442655 0.33889327 0.33498321 0.31517232 0.99039092 0.45164080 0.43853375 0.47582654 0.55158640 0.33678297 0.14241254 0.72608941 0.42474849 0.37109480 0.40425061 0.54089406 0.58627466 0.28392690 0.23723078 0.82970403 0.65951431 0.54797849 0.70529943 0.55582679 0.21458860 0.72432925 0.41328125 0.33344395 0.57858568 0.39001489 0.42727728 0.91863403 0.66679184 0.33516856 0.70935476 0.64173392 0.44140504 0.80498079 0.37422071 0.60766198 0.48455667 0.64537799 0.60696709 0.81618337 0.28696222 0.64179120 0.51206124 0.74394246 0.61205663 0.87340079 position of ions in cartesian coordinates (Angst): 7.19061073 10.55729890 0.82726343 6.53384351 6.09425222 4.25254126 1.02129337 8.97777014 1.88391980 1.11487009 6.09761127 3.55201611 6.28801663 6.43497304 0.35674699 7.29841614 8.97410985 5.56123891 0.75972410 6.66027422 1.30968807 1.37382624 8.38811644 4.10032435 6.87884095 11.32149112 6.15812051 5.95596700 4.96812958 9.33635140 0.91982197 10.24297087 7.30559561 0.11011039 4.42585353 7.87694994 7.02218813 6.73416540 6.43102862 6.61966541 8.60103202 10.31882521 1.33189421 6.62698164 7.74850793 0.90770577 8.61292564 8.97582025 3.34203546 8.89958670 1.35458684 2.59397690 4.66043431 4.84234461 5.48106316 9.55461510 1.99895797 4.35396422 5.59270770 3.67267448 2.56700984 6.19726485 10.73312390 3.46096861 8.62293298 5.15665593 4.22686174 6.62219722 1.54336172 5.56409576 8.35187203 4.02165083 3.09781285 10.63565399 6.35361092 2.17576023 4.66469255 8.99171830 5.05392411 10.77495585 7.64351330 4.25935627 4.21947710 7.84974441 3.16701555 6.55654173 6.27028345 2.98872310 8.40159588 9.95547583 5.10969255 6.59045291 7.68746197 4.91767120 8.67939144 8.72378612 2.86769072 11.94851828 5.25126662 4.94559608 11.93485459 8.84519139 2.19902019 12.61960454 5.54934079 5.70090547 12.03493072 9.46527145 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632 maximum and minimum number of plane-waves per node : 29735 29568 maximum number of plane-waves: 29735 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 258493. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3286. kBytes fftplans : 19938. kBytes grid : 66726. kBytes one-center: 221. kBytes wavefun : 138322. 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 1358 Maximum index for augmentation-charges 1476 (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 : 1728 total energy-change (2. order) : 0.6584525E+03 (-0.4146756E+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 = 9109.14696835 -Hartree energ DENC = -12779.07930775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.10721847 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.00255049 eigenvalues EBANDS = -210.54429683 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 658.45245238 eV energy without entropy = 658.44990188 energy(sigma->0) = 658.45160221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.7467879E+03 (-0.7087326E+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 = 9109.14696835 -Hartree energ DENC = -12779.07930775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.10721847 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01395694 eigenvalues EBANDS = -957.31570621 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.33546443 eV energy without entropy = -88.32150749 energy(sigma->0) = -88.33081212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.8763738E+02 (-0.8606212E+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 = 9109.14696835 -Hartree energ DENC = -12779.07930775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.10721847 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01153422 eigenvalues EBANDS = -1044.95550532 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -175.97284083 eV energy without entropy = -175.96130660 energy(sigma->0) = -175.96899609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.2994152E+01 (-0.2978864E+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 = 9109.14696835 -Hartree energ DENC = -12779.07930775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.10721847 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00969177 eigenvalues EBANDS = -1047.95149976 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -178.96699281 eV energy without entropy = -178.95730105 energy(sigma->0) = -178.96376222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) :-0.1224189E+00 (-0.1223686E+00) number of electron 141.9999963 magnetization 30.9926132 augmentation part -6.0822618 magnetization 28.7745290 Broyden mixing: rms(total) = 0.28572E+01 rms(broyden)= 0.28567E+01 rms(prec ) = 0.29770E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9109.14696835 -Hartree energ DENC = -12779.07930775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.10721847 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00967683 eigenvalues EBANDS = -1048.07393356 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -179.08941168 eV energy without entropy = -179.07973484 energy(sigma->0) = -179.08618607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.3295146E+02 (-0.7978852E+01) number of electron 141.9999963 magnetization 26.0540914 augmentation part -6.2281040 magnetization 23.3869570 Broyden mixing: rms(total) = 0.16904E+01 rms(broyden)= 0.16901E+01 rms(prec ) = 0.17507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 0.9435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9109.14696835 -Hartree energ DENC = -12890.41089666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.51730766 PAW double counting = 6651.23897045 -6093.85360694 entropy T*S EENTRO = -0.00299229 eigenvalues EBANDS = -927.19645113 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -146.13794709 eV energy without entropy = -146.13495480 energy(sigma->0) = -146.13694966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3536248E+01 (-0.2220456E+01) number of electron 141.9999966 magnetization 21.9586110 augmentation part -6.4190507 magnetization 19.4201133 Broyden mixing: rms(total) = 0.11738E+01 rms(broyden)= 0.11736E+01 rms(prec ) = 0.12085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 1.3093 0.7563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9109.14696835 -Hartree energ DENC = -12957.90907660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.07221171 PAW double counting = 9993.62490060 -9437.39925695 entropy T*S EENTRO = 0.00163009 eigenvalues EBANDS = -862.52451777 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.67419520 eV energy without entropy = -149.67582529 energy(sigma->0) = -149.67473857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.8599853E+00 (-0.2645178E+00) number of electron 141.9999965 magnetization 16.3646778 augmentation part -6.3716069 magnetization 13.9625877 Broyden mixing: rms(total) = 0.79648E+00 rms(broyden)= 0.79646E+00 rms(prec ) = 0.81090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 2.0312 1.0538 0.6343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9109.14696835 -Hartree energ DENC = -12984.51708838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.29169206 PAW double counting = 12009.46283491 -11453.52100393 entropy T*S EENTRO = 0.00511424 eigenvalues EBANDS = -836.27668243 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -150.53418052 eV energy without entropy = -150.53929476 energy(sigma->0) = -150.53588527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2097 total energy-change (2. order) :-0.6371866E+01 (-0.4247642E+00) number of electron 141.9999964 magnetization 13.8747170 augmentation part -6.2215766 magnetization 12.0623895 Broyden mixing: rms(total) = 0.59235E+00 rms(broyden)= 0.59226E+00 rms(prec ) = 0.60392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1849 2.3694 1.0394 0.7003 0.6305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9109.14696835 -Hartree energ DENC = -13017.24398464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -213.05297341 PAW double counting = 13700.78467631 -13145.05754668 entropy T*S EENTRO = -0.01448295 eigenvalues EBANDS = -806.92607237 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -156.90604660 eV energy without entropy = -156.89156365 energy(sigma->0) = -156.90121895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2079 total energy-change (2. order) :-0.3643920E+01 (-0.1102580E+00) number of electron 141.9999964 magnetization 8.2862211 augmentation part -6.2044075 magnetization 6.8457457 Broyden mixing: rms(total) = 0.47649E+00 rms(broyden)= 0.47648E+00 rms(prec ) = 0.48328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 2.7936 1.1393 1.1393 0.7721 0.5992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9109.14696835 -Hartree energ DENC = -13035.70705785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -214.39710520 PAW double counting = 14132.60176196 -13576.99510703 entropy T*S EENTRO = -0.02708275 eigenvalues EBANDS = -790.62971335 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -160.54996708 eV energy without entropy = -160.52288433 energy(sigma->0) = -160.54093950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.9617090E+01 (-0.7915577E+00) number of electron 141.9999966 magnetization 4.1783065 augmentation part -6.2642048 magnetization 3.7981643 Broyden mixing: rms(total) = 0.37614E+00 rms(broyden)= 0.37604E+00 rms(prec ) = 0.39342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 4.0215 1.7320 0.8829 0.8135 0.8135 0.6071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9109.14696835 -Hartree energ DENC = -13063.35107484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -218.82184042 PAW double counting = 14576.13393889 -14020.56557295 entropy T*S EENTRO = -0.00988981 eigenvalues EBANDS = -768.15695542 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -170.16705741 eV energy without entropy = -170.15716759 energy(sigma->0) = -170.16376080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.6616381E+01 (-0.5231152E+00) number of electron 141.9999966 magnetization 2.0640370 augmentation part -6.2754788 magnetization 2.0837970 Broyden mixing: rms(total) = 0.28475E+00 rms(broyden)= 0.28472E+00 rms(prec ) = 0.30566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6444 5.1130 2.3457 0.9418 0.9418 0.8625 0.6000 0.7060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9109.14696835 -Hartree energ DENC = -13062.83949507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -223.08951248 PAW double counting = 14285.54072591 -13729.66130165 entropy T*S EENTRO = 0.03188704 eigenvalues EBANDS = -771.37007912 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -176.78343823 eV energy without entropy = -176.81532527 energy(sigma->0) = -176.79406725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2043 total energy-change (2. order) :-0.3831910E+01 (-0.4155887E+00) number of electron 141.9999965 magnetization 1.2939072 augmentation part -6.2272469 magnetization 1.3304510 Broyden mixing: rms(total) = 0.11425E+00 rms(broyden)= 0.11412E+00 rms(prec ) = 0.13027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7085 6.0051 2.5094 0.9991 0.9991 0.9483 0.9483 0.6392 0.6200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9109.14696835 -Hartree energ DENC = -13048.00593386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.32682510 PAW double counting = 13601.34974221 -13045.15142481 entropy T*S EENTRO = 0.04259220 eigenvalues EBANDS = -787.12783561 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.61534782 eV energy without entropy = -180.65794002 energy(sigma->0) = -180.62954522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2106 total energy-change (2. order) :-0.1197846E+01 (-0.9535007E-01) number of electron 141.9999965 magnetization 0.8658509 augmentation part -6.1984509 magnetization 0.8737579 Broyden mixing: rms(total) = 0.78824E-01 rms(broyden)= 0.78775E-01 rms(prec ) = 0.94493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7062 6.4704 2.5912 1.4753 0.9791 0.9791 0.8438 0.7676 0.6244 0.6244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9109.14696835 -Hartree energ DENC = -13039.19003865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.37517847 PAW double counting = 13414.70168659 -12858.48006057 entropy T*S EENTRO = 0.04082843 eigenvalues EBANDS = -796.11476857 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.81319410 eV energy without entropy = -181.85402253 energy(sigma->0) = -181.82680357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) :-0.4124797E+00 (-0.1695086E-01) number of electron 141.9999965 magnetization 0.3845625 augmentation part -6.2033188 magnetization 0.3866640 Broyden mixing: rms(total) = 0.50013E-01 rms(broyden)= 0.50007E-01 rms(prec ) = 0.62158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7399 6.8702 2.4761 2.2181 1.0067 1.0067 0.9400 0.9400 0.7059 0.6175 0.6175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9109.14696835 -Hartree energ DENC = -13030.49299346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.91227273 PAW double counting = 13402.81190207 -12846.59502761 entropy T*S EENTRO = 0.04006458 eigenvalues EBANDS = -804.68168382 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.22567383 eV energy without entropy = -182.26573841 energy(sigma->0) = -182.23902869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) ---------------------------------------