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 22:39:04 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 0.928 0.538 0.072- 19 2.30 3 2.42 14 2.46 2 0.849 0.309 0.387- 20 2.31 13 2.32 4 2.35 24 2.48 3 0.123 0.457 0.169- 8 2.32 17 2.39 7 2.41 1 2.42 4 0.141 0.311 0.321- 7 2.33 2 2.35 8 2.37 18 2.42 5 0.813 0.324 0.030- 7 2.34 14 2.36 23 2.39 10 2.40 6 0.943 0.458 0.507- 8 2.35 24 2.41 13 2.42 9 2.44 11 2.53 7 0.091 0.339 0.115- 4 2.33 5 2.34 21 2.34 3 2.41 8 0.171 0.428 0.373- 3 2.32 22 2.35 6 2.35 4 2.37 9 0.905 0.577 0.567- 11 2.31 27 2.44 6 2.44 10 0.769 0.252 0.855- 28 2.38 12 2.39 5 2.40 31 2.47 11 0.122 0.518 0.671- 9 2.31 16 2.33 25 2.42 6 2.53 12 0.005 0.225 0.719- 26 2.36 10 2.39 15 2.52 13 0.910 0.343 0.587- 31 2.29 2 2.32 15 2.38 6 2.42 14 0.859 0.435 0.954- 32 2.31 5 2.36 16 2.36 1 2.46 15 0.166 0.337 0.710- 29 2.36 16 2.37 13 2.38 26 2.46 12 2.52 16 0.110 0.436 0.827- 30 2.31 11 2.33 14 2.36 15 2.37 17 0.427 0.452 0.120- 30 2.32 19 2.33 3 2.39 23 2.44 18 0.333 0.238 0.439- 20 2.30 4 2.42 29 2.45 19 0.709 0.484 0.179- 1 2.30 17 2.33 24 2.35 20 0.563 0.286 0.334- 18 2.30 2 2.31 23 2.36 21 0.327 0.315 0.984- 7 2.34 26 2.36 30 2.38 23 2.38 22 0.444 0.442 0.469- 8 2.35 25 2.37 29 2.38 24 2.41 23 0.542 0.337 0.137- 20 2.36 21 2.38 5 2.39 17 2.44 24 0.718 0.424 0.365- 19 2.35 6 2.41 22 2.41 2 2.48 25 0.415 0.539 0.598- 33 1.79 27 2.32 22 2.37 11 2.42 26 0.274 0.237 0.823- 21 2.36 12 2.36 28 2.42 15 2.46 27 0.675 0.541 0.708- 34 1.66 25 2.32 32 2.33 9 2.44 28 0.547 0.214 0.718- 10 2.38 26 2.42 31 2.51 29 0.402 0.336 0.571- 15 2.36 22 2.38 31 2.41 18 2.45 30 0.383 0.427 0.914- 32 2.31 16 2.31 17 2.32 21 2.38 31 0.659 0.333 0.701- 13 2.29 32 2.33 29 2.41 10 2.47 28 2.51 32 0.642 0.436 0.806- 30 2.31 14 2.31 31 2.33 27 2.33 33 0.391 0.622 0.533- 35 1.08 25 1.79 34 0.658 0.602 0.812- 36 0.98 27 1.66 35 0.437 0.658 0.600- 33 1.08 36 0.744 0.606 0.878- 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) 0.928285550 0.538301940 0.072221130 0.848848350 0.308586070 0.386762270 0.123175580 0.457081250 0.168767800 0.140967180 0.311374570 0.321097570 0.812618710 0.324397930 0.030475940 0.942712660 0.457549530 0.507172760 0.091073490 0.338573810 0.115165670 0.171451830 0.427741450 0.373360200 0.905387860 0.576581530 0.566532470 0.768851420 0.251572050 0.854959610 0.121552820 0.517757460 0.670751460 0.004785990 0.224807820 0.719409600 0.909542660 0.343426800 0.586756260 0.859015440 0.435128300 0.953512110 0.165597110 0.336577440 0.710283270 0.109528530 0.436098380 0.826597830 0.427252710 0.452422300 0.120450470 0.332978270 0.238265370 0.439470820 0.708941890 0.484199460 0.178907390 0.563009030 0.286199330 0.333806960 0.326513180 0.314733200 0.984325420 0.443690250 0.441799260 0.469060030 0.541853420 0.336982880 0.136976800 0.717590590 0.423533570 0.365372160 0.415454770 0.538643460 0.597589360 0.274389300 0.236599120 0.823396900 0.674867140 0.540567200 0.707685110 0.546517410 0.213826930 0.718465490 0.402235030 0.335931970 0.571203430 0.383229300 0.426962330 0.913753690 0.658590550 0.333262690 0.700542920 0.641619400 0.436119320 0.806103120 0.391072960 0.621538420 0.532628270 0.657513180 0.601958110 0.812081830 0.436568040 0.658296360 0.599934030 0.743781880 0.606148420 0.877790280 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) 0.92828555 0.53830194 0.07222113 0.84884835 0.30858607 0.38676227 0.12317558 0.45708125 0.16876780 0.14096718 0.31137457 0.32109757 0.81261871 0.32439793 0.03047594 0.94271266 0.45754953 0.50717276 0.09107349 0.33857381 0.11516567 0.17145183 0.42774145 0.37336020 0.90538786 0.57658153 0.56653247 0.76885142 0.25157205 0.85495961 0.12155282 0.51775746 0.67075146 0.00478599 0.22480782 0.71940960 0.90954266 0.34342680 0.58675626 0.85901544 0.43512830 0.95351211 0.16559711 0.33657744 0.71028327 0.10952853 0.43609838 0.82659783 0.42725271 0.45242230 0.12045047 0.33297827 0.23826537 0.43947082 0.70894189 0.48419946 0.17890739 0.56300903 0.28619933 0.33380696 0.32651318 0.31473320 0.98432542 0.44369025 0.44179926 0.46906003 0.54185342 0.33698288 0.13697680 0.71759059 0.42353357 0.36537216 0.41545477 0.53864346 0.59758936 0.27438930 0.23659912 0.82339690 0.67486714 0.54056720 0.70768511 0.54651741 0.21382693 0.71846549 0.40223503 0.33593197 0.57120343 0.38322930 0.42696233 0.91375369 0.65859055 0.33326269 0.70054292 0.64161940 0.43611932 0.80610312 0.39107296 0.62153842 0.53262827 0.65751318 0.60195811 0.81208183 0.43656804 0.65829636 0.59993403 0.74378188 0.60614842 0.87779028 position of ions in cartesian coordinates (Angst): 7.11354500 10.58468488 0.78267916 6.50480979 6.06775875 4.19144328 0.94390679 8.98763433 1.82898053 1.08024560 6.12258931 3.47981785 6.22717844 6.37866894 0.33027569 7.22410138 8.99684216 5.49636307 0.69790526 6.65741068 1.24808031 1.31385252 8.41072291 4.04620156 6.93807771 11.33738028 6.13965968 5.89178532 4.94668638 9.26541958 0.93147141 10.18071671 7.26910797 0.03667552 4.42041865 7.79642888 6.96991636 6.75283551 6.35883015 6.58272122 8.55597128 10.33345865 1.26898721 6.61815586 7.69752447 0.83932808 8.57504606 8.95805560 3.27408024 8.89602493 1.30535306 2.55164578 4.68503580 4.76265954 5.43269260 9.52086240 1.93886590 4.31439450 5.62756605 3.61755282 2.50210315 6.18863038 10.66739050 3.40004275 8.68714303 5.08332550 4.15227694 6.62612807 1.48445320 5.49896845 8.32798294 3.95963309 3.18367145 10.59140022 6.47623127 2.10267264 4.65227216 8.92336629 5.17157438 10.62922691 7.66936754 4.18801756 4.20450031 7.78619732 3.08236726 6.60546392 6.19028008 2.93672445 8.39540299 9.90258631 5.04684524 6.55297760 7.59196577 4.91679362 8.57545780 8.73594910 2.99683120 12.22137211 5.77223105 5.03858925 11.83636251 8.80074193 3.34546455 12.94414716 6.50164107 5.69967492 11.91875700 9.51284149 -------------------------------------------------------------------------------------------------------- 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 258502. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3295. 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 1368 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 : 1728 total energy-change (2. order) : 0.6585077E+03 (-0.4144857E+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 = 9106.67140328 -Hartree energ DENC = -12779.31347913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.10092030 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00433112 eigenvalues EBANDS = -207.77872706 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 658.50770226 eV energy without entropy = 658.51203338 energy(sigma->0) = 658.50914596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.7461877E+03 (-0.7093554E+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 = 9106.67140328 -Hartree energ DENC = -12779.31347913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.10092030 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01801215 eigenvalues EBANDS = -953.95272919 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.67998090 eV energy without entropy = -87.66196875 energy(sigma->0) = -87.67397685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2250 total energy-change (2. order) :-0.8772355E+02 (-0.8602653E+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 = 9106.67140328 -Hartree energ DENC = -12779.31347913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.10092030 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01439369 eigenvalues EBANDS = -1041.67989930 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -175.40353256 eV energy without entropy = -175.38913887 energy(sigma->0) = -175.39873466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.3005395E+01 (-0.2987946E+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 = 9106.67140328 -Hartree energ DENC = -12779.31347913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.10092030 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01284123 eigenvalues EBANDS = -1044.68684681 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -178.40892760 eV energy without entropy = -178.39608638 energy(sigma->0) = -178.40464719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2601 total energy-change (2. order) :-0.1376448E+00 (-0.1375744E+00) number of electron 141.9999959 magnetization 31.0102932 augmentation part -6.1094122 magnetization 28.6651579 Broyden mixing: rms(total) = 0.28438E+01 rms(broyden)= 0.28432E+01 rms(prec ) = 0.29647E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9106.67140328 -Hartree energ DENC = -12779.31347913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -236.10092030 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01276721 eigenvalues EBANDS = -1044.82456559 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -178.54657236 eV energy without entropy = -178.53380515 energy(sigma->0) = -178.54231662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1971 total energy-change (2. order) : 0.3287215E+02 (-0.7922627E+01) number of electron 141.9999962 magnetization 26.0713112 augmentation part -6.2604344 magnetization 23.4333073 Broyden mixing: rms(total) = 0.16876E+01 rms(broyden)= 0.16873E+01 rms(prec ) = 0.17464E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 0.9441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9106.67140328 -Hartree energ DENC = -12890.14822672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.68899407 PAW double counting = 6641.19126023 -6083.78236005 entropy T*S EENTRO = -0.01360300 eigenvalues EBANDS = -924.36127113 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -145.67442266 eV energy without entropy = -145.66081966 energy(sigma->0) = -145.66988832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.3328400E+01 (-0.2189532E+01) number of electron 141.9999966 magnetization 21.9145200 augmentation part -6.4506373 magnetization 19.3921328 Broyden mixing: rms(total) = 0.11731E+01 rms(broyden)= 0.11729E+01 rms(prec ) = 0.12075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0372 1.3190 0.7555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9106.67140328 -Hartree energ DENC = -12955.87447967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.14913779 PAW double counting = 9967.40176931 -9411.12641490 entropy T*S EENTRO = -0.00091463 eigenvalues EBANDS = -861.38241693 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.00282254 eV energy without entropy = -149.00190790 energy(sigma->0) = -149.00251766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) :-0.1078972E+01 (-0.2613679E+00) number of electron 141.9999965 magnetization 16.3448423 augmentation part -6.3950336 magnetization 13.9916668 Broyden mixing: rms(total) = 0.79232E+00 rms(broyden)= 0.79230E+00 rms(prec ) = 0.80613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2464 2.0541 1.0540 0.6310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9106.67140328 -Hartree energ DENC = -12982.92559619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.54317208 PAW double counting = 12005.35509293 -11449.36179128 entropy T*S EENTRO = 0.00560691 eigenvalues EBANDS = -834.74070687 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -150.08179450 eV energy without entropy = -150.08740141 energy(sigma->0) = -150.08366347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) :-0.6348067E+01 (-0.4010868E+00) number of electron 141.9999964 magnetization 13.8533460 augmentation part -6.2515947 magnetization 12.1254084 Broyden mixing: rms(total) = 0.59013E+00 rms(broyden)= 0.59005E+00 rms(prec ) = 0.60160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 2.3621 1.0498 0.6567 0.6567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9106.67140328 -Hartree energ DENC = -13016.08860595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -213.30482230 PAW double counting = 13683.47389483 -13127.71091798 entropy T*S EENTRO = -0.01555851 eigenvalues EBANDS = -804.91262348 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -156.42986132 eV energy without entropy = -156.41430281 energy(sigma->0) = -156.42467515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2097 total energy-change (2. order) :-0.3645540E+01 (-0.1059229E+00) number of electron 141.9999964 magnetization 8.1420073 augmentation part -6.2353161 magnetization 6.7915652 Broyden mixing: rms(total) = 0.47639E+00 rms(broyden)= 0.47638E+00 rms(prec ) = 0.48287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 2.8277 1.1591 1.1591 0.7637 0.5974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9106.67140328 -Hartree energ DENC = -13033.97767536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -214.66849942 PAW double counting = 14104.34816216 -13548.69351280 entropy T*S EENTRO = -0.02846474 eigenvalues EBANDS = -789.18418331 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -160.07540140 eV energy without entropy = -160.04693666 energy(sigma->0) = -160.06591315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) :-0.9691490E+01 (-0.8019222E+00) number of electron 141.9999966 magnetization 4.2278877 augmentation part -6.2949282 magnetization 3.9296453 Broyden mixing: rms(total) = 0.37561E+00 rms(broyden)= 0.37550E+00 rms(prec ) = 0.39345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 3.9214 1.7231 0.8824 0.8212 0.8212 0.6038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9106.67140328 -Hartree energ DENC = -13061.77457602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -219.12538004 PAW double counting = 14563.83883661 -14008.21875499 entropy T*S EENTRO = -0.00595823 eigenvalues EBANDS = -766.60983087 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -169.76689147 eV energy without entropy = -169.76093324 energy(sigma->0) = -169.76490539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1971 total energy-change (2. order) :-0.6325888E+01 (-0.4930033E+00) number of electron 141.9999966 magnetization 1.9727561 augmentation part -6.3024098 magnetization 2.0156229 Broyden mixing: rms(total) = 0.27138E+00 rms(broyden)= 0.27135E+00 rms(prec ) = 0.29083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6441 5.1216 2.3351 0.9421 0.9421 0.8670 0.5999 0.7008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9106.67140328 -Hartree energ DENC = -13059.80301397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -223.30008465 PAW double counting = 14237.24328133 -13681.30689033 entropy T*S EENTRO = 0.03589624 eigenvalues EBANDS = -771.09074030 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -176.09277961 eV energy without entropy = -176.12867585 energy(sigma->0) = -176.10474503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) :-0.3922928E+01 (-0.4319253E+00) number of electron 141.9999965 magnetization 1.3078222 augmentation part -6.2497741 magnetization 1.3200829 Broyden mixing: rms(total) = 0.11127E+00 rms(broyden)= 0.11113E+00 rms(prec ) = 0.12769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7000 5.9868 2.4960 0.9843 0.9843 0.9450 0.9450 0.6377 0.6207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9106.67140328 -Hartree energ DENC = -13046.00667047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.51953837 PAW double counting = 13582.97012262 -13026.72131021 entropy T*S EENTRO = 0.03935322 eigenvalues EBANDS = -785.90643680 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.01570794 eV energy without entropy = -180.05506116 energy(sigma->0) = -180.02882568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2115 total energy-change (2. order) :-0.1111743E+01 (-0.7911725E-01) number of electron 141.9999965 magnetization 0.8834040 augmentation part -6.2282936 magnetization 0.8778713 Broyden mixing: rms(total) = 0.74734E-01 rms(broyden)= 0.74698E-01 rms(prec ) = 0.91166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7064 6.4323 2.5942 1.5085 0.9752 0.9752 0.8575 0.7620 0.6261 0.6261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9106.67140328 -Hartree energ DENC = -13038.62476210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.45170699 PAW double counting = 13431.73984553 -12875.48710228 entropy T*S EENTRO = 0.03647022 eigenvalues EBANDS = -793.46896729 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.12745084 eV energy without entropy = -181.16392107 energy(sigma->0) = -181.13960758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) :-0.4506974E+00 (-0.1891031E-01) number of electron 141.9999965 magnetization 0.3980840 augmentation part -6.2371389 magnetization 0.3905214 Broyden mixing: rms(total) = 0.44338E-01 rms(broyden)= 0.44333E-01 rms(prec ) = 0.56521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7313 6.8336 2.5804 2.0756 0.9859 0.9859 0.9528 0.9528 0.7087 0.6165 0.6211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9106.67140328 -Hartree energ DENC = -13029.24683473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.05110788 PAW double counting = 13397.04774309 -12840.79531603 entropy T*S EENTRO = 0.03552630 eigenvalues EBANDS = -802.69693105 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.57814821 eV energy without entropy = -181.61367451 energy(sigma->0) = -181.58999031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) ---------------------------------------