vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std from svn 13047 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 04:24:56 running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 64 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Bi_d 06Sep2000 POTCAR: PAW_PBE W 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE= 4 - approx SQRT( number of cores) | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Bi_d 06Sep2000 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE W 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 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 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- PAW_PBE Bi_d 06Sep2000 : energy of atom 1 EATOM=-1959.2045 kinetic energy error for atom= 0.0040 (will be added to EATOM!!) PAW_PBE W 08Apr2002 : energy of atom 2 EATOM= -204.6103 kinetic energy error for atom= 0.0014 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0208 (will be added to EATOM!!) POSCAR: Bi2WO6_1_hb 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 0.024 0.016 0.076- 30 2.22 31 2.28 32 2.34 26 2.46 29 2.51 28 2.53 3 3.72 3 3.72 4 3.76 4 3.76 2 3.77 2 3.77 2 0.976 0.516 0.924- 29 2.22 32 2.28 31 2.34 25 2.46 30 2.51 27 2.53 4 3.72 4 3.72 3 3.76 3 3.76 1 3.77 1 3.77 3 0.476 0.516 0.076- 32 2.22 29 2.28 30 2.34 28 2.46 31 2.51 26 2.53 1 3.72 1 3.72 2 3.76 2 3.76 4 3.77 4 3.77 4 0.524 0.016 0.924- 31 2.22 30 2.28 29 2.34 27 2.46 32 2.51 25 2.53 2 3.72 2 3.72 1 3.76 1 3.76 3 3.77 3 3.77 5 0.975 0.029 0.424- 35 2.22 34 2.28 33 2.34 13 2.47 15 2.51 36 2.51 7 3.72 7 3.72 8 3.76 8 3.76 6 3.77 6 3.77 6 0.025 0.529 0.576- 36 2.22 33 2.28 34 2.34 14 2.47 16 2.51 35 2.51 8 3.72 8 3.72 7 3.76 7 3.76 5 3.77 5 3.77 7 0.525 0.529 0.424- 33 2.22 36 2.28 35 2.34 15 2.47 13 2.51 34 2.51 5 3.72 5 3.72 6 3.76 6 3.76 8 3.77 8 3.77 8 0.475 0.029 0.576- 34 2.22 35 2.28 36 2.34 16 2.47 14 2.51 33 2.51 6 3.72 6 3.72 5 3.76 5 3.76 7 3.77 7 3.77 9 0.496 0.992 0.250- 23 1.81 19 1.82 15 1.89 28 1.89 17 2.18 21 2.19 10 0.504 0.492 0.750- 24 1.81 20 1.82 16 1.89 27 1.89 18 2.18 22 2.19 11 0.004 0.492 0.250- 21 1.81 17 1.82 13 1.89 26 1.89 19 2.18 23 2.19 12 0.996 0.992 0.750- 22 1.81 18 1.82 14 1.89 25 1.89 20 2.18 24 2.19 13 0.918 0.425 0.357- 11 1.89 5 2.47 7 2.51 14 0.082 0.925 0.643- 12 1.89 6 2.47 8 2.51 15 0.582 0.925 0.357- 9 1.89 7 2.47 5 2.51 16 0.418 0.425 0.643- 10 1.89 8 2.47 6 2.51 17 0.273 0.672 0.271- 11 1.82 9 2.18 18 0.727 0.172 0.729- 12 1.82 10 2.18 19 0.227 0.172 0.271- 9 1.82 11 2.18 20 0.773 0.672 0.729- 10 1.82 12 2.18 21 0.788 0.731 0.229- 11 1.81 9 2.19 22 0.212 0.231 0.771- 12 1.81 10 2.19 23 0.712 0.231 0.229- 9 1.81 11 2.19 24 0.288 0.731 0.771- 10 1.81 12 2.19 25 0.924 0.911 0.858- 12 1.89 2 2.46 4 2.53 26 0.076 0.411 0.142- 11 1.89 1 2.46 3 2.53 27 0.576 0.411 0.858- 10 1.89 4 2.46 2 2.53 28 0.424 0.911 0.142- 9 1.89 3 2.46 1 2.53 29 0.741 0.739 0.002- 2 2.22 3 2.28 4 2.34 1 2.51 30 0.259 0.239 0.998- 1 2.22 4 2.28 3 2.34 2 2.51 31 0.759 0.239 0.002- 4 2.22 1 2.28 2 2.34 3 2.51 32 0.241 0.739 0.998- 3 2.22 2 2.28 1 2.34 4 2.51 33 0.759 0.753 0.502- 7 2.22 6 2.28 5 2.34 8 2.51 34 0.241 0.253 0.498- 8 2.22 5 2.28 6 2.34 7 2.51 35 0.741 0.253 0.502- 5 2.22 8 2.28 7 2.34 6 2.51 36 0.259 0.753 0.498- 6 2.22 7 2.28 8 2.34 5 2.51 LATTYP: Found a simple orthorhombic cell. ALAT = 5.5161652500 B/A-ratio = 1.0008145931 C/A-ratio = 3.0254883136 Lattice vectors: A1 = ( 5.5161652500, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 5.5206586800, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 16.6890935000) 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 4 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 . The point group associated with its full space group is C_2v. 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 4 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 . The point group associated with its full space group is C_2v. 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 4 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The magnetic configuration has the point symmetry C_1 . The point group associated with its full space group is C_2v. Subroutine INISYM returns: Found 4 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 -1.000000 180.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 3 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.000000 4 -1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.500000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 4 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 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 4.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.060428 0.000000 0.000000 2.000000 0.000000 0.060379 0.000000 2.000000 0.060428 0.060379 0.000000 4.000000 ----------------------------------------------------------------------------- | | | 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 number of bands has been changed from the values supplied | | in the INCAR file. This is a result of running the parallel version. | | The orbitals not found in the WAVECAR file will be initialized with | | random numbers, which is usually adequate. For correlated | | calculations, however, you should redo the groundstate calculation. | | I found NBANDS = 516 now NBANDS = 576 | | | ----------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 576 number of dos NEDOS = 3000 number of ions NIONS = 36 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 98304 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 88516 dimension x,y,z NGX = 32 NGY = 32 NGZ = 96 dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 192 support grid NGXF= 128 NGYF= 128 NGZF= 384 ions per type = 8 4 24 NGX,Y,Z is equivalent to a cutoff of 9.64, 9.64, 9.56 a.u. NGXF,Y,Z is equivalent to a cutoff of 19.29, 19.27, 19.13 a.u. SYSTEM = Bi2WO6_1_hb POSCAR = Bi2WO6_1_hb Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 11 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 METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 10.26 10.26 31.03*2*pi/ulx,y,z ENINI = 520.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F 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 = 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-03 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 = 0 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 =****** mass= -0.695E-27a.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 = 208.98183.85 16.00 Ionic Valenz ZVAL = 15.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.46 1.30 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 288.0000 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 = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 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 = 0.43E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 14.12 95.27 Fermi-wavevector in a.u.,A,eV,Ry = 1.354728 2.560064 24.970599 1.835287 Thomas-Fermi vector in A = 2.481875 Write flags LWAVE = T 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 = 10 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 remain constant during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation no mixing using additional bands 432 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections WARNING: stress and forces are not correct (second derivative of E(xc) not defined) use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 508.23 direct lattice vectors reciprocal lattice vectors 5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000 0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000 0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372 length of vectors 5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372 old parameters found on file WAVECAR: energy-cutoff : 520.00 volume of cell : 508.23 direct lattice vectors reciprocal lattice vectors 5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000 0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000 0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372 length of vectors k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.06042845 0.00000000 0.00000000 0.222 0.00000000 0.06037927 0.00000000 0.222 0.06042845 0.06037927 0.00000000 0.444 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.444 position of ions in fractional coordinates (direct lattice) 0.02421955 0.01571353 0.07637496 0.97578045 0.51571353 0.92362504 0.47578045 0.51571353 0.07637496 0.52421955 0.01571353 0.92362504 0.97547160 0.02916148 0.42354869 0.02452840 0.52916148 0.57645131 0.52452840 0.52916148 0.42354869 0.47547160 0.02916148 0.57645131 0.49566784 0.99178006 0.24982232 0.50433216 0.49178006 0.75017768 0.00433216 0.49178006 0.24982232 0.99566784 0.99178006 0.75017768 0.91819907 0.42535573 0.35692415 0.08180093 0.92535573 0.64307585 0.58180093 0.92535573 0.35692415 0.41819907 0.42535573 0.64307585 0.27291264 0.67238895 0.27082566 0.72708736 0.17238895 0.72917434 0.22708736 0.17238895 0.27082566 0.77291264 0.67238895 0.72917434 0.78829765 0.73130895 0.22912121 0.21170235 0.23130895 0.77087879 0.71170235 0.23130895 0.22912121 0.28829765 0.73130895 0.77087879 0.92421944 0.91088329 0.85760333 0.07578056 0.41088329 0.14239667 0.57578056 0.41088329 0.85760333 0.42421944 0.91088329 0.14239667 0.74102221 0.73897949 0.00205425 0.25897779 0.23897949 0.99794575 0.75897779 0.23897949 0.00205425 0.24102221 0.73897949 0.99794575 0.75915617 0.75292853 0.50197967 0.24084383 0.25292853 0.49802033 0.74084383 0.25292853 0.50197967 0.25915617 0.75292853 0.49802033 position of ions in cartesian coordinates (Angst): 0.13359904 0.08674904 1.27462885 5.38256621 2.84707838 15.41446465 2.62448358 2.84707838 1.27462885 2.89168167 0.08674904 15.41446465 5.38086254 0.16099058 7.06864369 0.13530271 2.92131992 9.62044981 2.89338533 2.92131992 7.06864369 2.62277992 0.16099058 9.62044981 2.73418571 5.47527920 4.16930806 2.78197954 2.71494986 12.51978544 0.02389691 2.71494986 4.16930806 5.49226834 5.47527920 12.51978544 5.06493780 2.34824380 5.95674051 0.45122745 5.10857314 10.73235299 3.20931007 5.10857314 5.95674051 2.30685518 2.34824380 10.73235299 1.50543122 3.71202989 4.51983476 4.01073403 0.95170055 12.16925874 1.25265140 0.95170055 4.51983476 4.26351385 3.71202989 12.16925874 4.34838010 4.03730710 3.82382530 1.16778515 1.27697776 12.86526820 3.92586777 1.27697776 3.82382530 1.59029748 4.03730710 12.86526820 5.09814716 5.02867574 14.31262216 0.41801809 2.26834640 2.37647134 3.17610072 2.26834640 14.31262216 2.34006453 5.02867574 2.37647134 4.08760096 4.07965354 0.03428357 1.42856429 1.31932420 16.65480993 4.18664691 1.31932420 0.03428357 1.32951834 4.07965354 16.65480993 4.18763088 4.15666142 8.37758565 1.32853437 1.39633208 8.31150785 4.08661699 1.39633208 8.37758565 1.42954826 4.15666142 8.31150785 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13703 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 13672 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 13668 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 13698 maximum and minimum number of plane-waves per node : 13703 13668 maximum number of plane-waves: 13703 maximum index in each direction: IXMAX= 10 IYMAX= 10 IZMAX= 31 IXMIN= -10 IYMIN= -10 IZMIN= -31 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 42 to avoid them WARNING: aliasing errors must be expected set NGY to 42 to avoid them WARNING: aliasing errors must be expected set NGZ to 126 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 90408. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 31703. kBytes fftplans : 2232. kBytes grid : 8987. kBytes one-center: 1119. kBytes wavefun : 16367. kBytes INWAV: cpu time 5.3580: real time 5.3684 initial charge density was supplied: number of electron 288.0000007 magnetization -0.0001573 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2345 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.222 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 FEWALD: cpu time 0.0024: real time 0.0033 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.1065: real time 0.1126 SETDIJ: cpu time 0.1757: real time 0.1761 EDDAV: cpu time 44.8715: real time 44.9891 -------------------------------------------- LOOP: cpu time 45.1562: real time 45.2805 eigenvalue-minimisations : 9216 total energy-change (2. order) :-0.2628121E+03 (-0.5713714E+00) number of electron 288.0000007 magnetization -0.0001573 augmentation part 288.0000007 magnetization -0.0001573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7248.39373599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.73017104 PAW double counting = 30364.32566351 -29913.58546395 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1797.10772561 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -262.81213768 eV energy without entropy = -262.81213768 energy(sigma->0) = -262.81213768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDIAG: cpu time 8.8209: real time 8.8423 RMM-DIIS: cpu time 41.1371: real time 41.2171 ORTHCH: cpu time 1.5144: real time 1.5183 -------------------------------------------- LOOP: cpu time 51.4731: real time 51.5785 eigenvalue-minimisations : 14965 total energy-change (2. order) :-0.2628775E+00 (-0.2628775E+00) number of electron 288.0000007 magnetization -0.0001573 augmentation part 288.0000007 magnetization -0.0001573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7248.39373599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.73017104 PAW double counting = 30364.32566351 -29913.58546395 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1797.37060310 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.07501517 eV energy without entropy = -263.07501517 energy(sigma->0) = -263.07501517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDIAG: cpu time 8.5416: real time 8.5696 RMM-DIIS: cpu time 40.2359: real time 40.3139 ORTHCH: cpu time 1.5189: real time 1.5231 -------------------------------------------- LOOP: cpu time 50.2960: real time 50.4062 eigenvalue-minimisations : 15415 total energy-change (2. order) : 0.9958529E-02 (-0.6659777E-02) number of electron 288.0000007 magnetization -0.0001573 augmentation part 288.0000007 magnetization -0.0001573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7248.39373599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.73017104 PAW double counting = 30364.32566351 -29913.58546395 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1797.36064457 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.06505664 eV energy without entropy = -263.06505664 energy(sigma->0) = -263.06505664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDIAG: cpu time 8.5607: real time 8.5835 RMM-DIIS: cpu time 41.0364: real time 41.1254 ORTHCH: cpu time 1.5238: real time 1.5281 -------------------------------------------- LOOP: cpu time 51.1213: real time 51.2375 eigenvalue-minimisations : 15950 total energy-change (2. order) : 0.7363805E-04 (-0.3172265E-03) number of electron 288.0000007 magnetization -0.0001573 augmentation part 288.0000007 magnetization -0.0001573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7248.39373599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.73017104 PAW double counting = 30364.32566351 -29913.58546395 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1797.36057093 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.06498300 eV energy without entropy = -263.06498300 energy(sigma->0) = -263.06498300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDIAG: cpu time 8.5411: real time 8.5583 RMM-DIIS: cpu time 42.2212: real time 42.3113 ORTHCH: cpu time 1.5324: real time 1.5349 -------------------------------------------- LOOP: cpu time 52.2945: real time 52.4042 eigenvalue-minimisations : 16319 total energy-change (2. order) :-0.3891164E-05 (-0.1939287E-04) number of electron 288.0000007 magnetization -0.0001573 augmentation part 288.0000007 magnetization -0.0001573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7248.39373599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.73017104 PAW double counting = 30364.32566351 -29913.58546395 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1797.36057482 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.06498690 eV energy without entropy = -263.06498690 energy(sigma->0) = -263.06498690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- EDDIAG: cpu time 8.9952: real time 9.0196 RMM-DIIS: cpu time 37.6843: real time 37.7663 ORTHCH: cpu time 1.5318: real time 1.5346 -------------------------------------------- LOOP: cpu time 48.2106: real time 48.3200 eigenvalue-minimisations : 14433 total energy-change (2. order) : 0.1616354E-07 (-0.1168361E-05) number of electron 288.0000007 magnetization -0.0001573 augmentation part 288.0000007 magnetization -0.0001573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7248.39373599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.73017104 PAW double counting = 30364.32566351 -29913.58546395 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1797.36057481 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.06498688 eV energy without entropy = -263.06498688 energy(sigma->0) = -263.06498688 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1.576 3.435 0.000 5.012 16 1.576 3.433 0.000 5.009 17 1.573 3.458 0.000 5.032 18 1.569 3.485 0.000 5.054 19 1.569 3.485 0.000 5.054 20 1.573 3.458 0.000 5.032 21 1.570 3.478 0.000 5.048 22 1.574 3.454 0.000 5.027 23 1.574 3.454 0.000 5.027 24 1.570 3.478 0.000 5.048 25 1.576 3.432 0.000 5.008 26 1.576 3.434 0.000 5.010 27 1.576 3.434 0.000 5.010 28 1.576 3.432 0.000 5.008 29 1.577 3.420 0.000 4.997 30 1.577 3.419 0.000 4.996 31 1.577 3.419 0.000 4.996 32 1.577 3.420 0.000 4.997 33 1.577 3.420 0.000 4.997 34 1.577 3.420 0.000 4.997 35 1.577 3.420 0.000 4.997 36 1.577 3.420 0.000 4.997 -------------------------------------------------- tot 53.787 93.492 96.888 244.167 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 0.000 0.000 -0.000 0.000 6 -0.000 0.000 -0.000 0.000 7 -0.000 0.000 -0.000 0.000 8 -0.000 0.000 -0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 -0.000 -0.000 0.000 -0.000 14 0.000 -0.000 0.000 -0.000 15 -0.000 -0.000 0.000 -0.000 16 -0.000 -0.000 0.000 -0.000 17 0.000 -0.000 0.000 -0.000 18 0.000 -0.000 0.000 -0.000 19 0.000 -0.000 0.000 -0.000 20 0.000 -0.000 0.000 -0.000 21 0.000 -0.000 0.000 -0.000 22 0.000 -0.000 0.000 -0.000 23 0.000 -0.000 0.000 -0.000 24 0.000 -0.000 0.000 -0.000 25 0.000 -0.000 0.000 -0.000 26 0.000 -0.000 0.000 -0.000 27 0.000 -0.000 0.000 -0.000 28 0.000 -0.000 0.000 -0.000 29 0.000 0.000 0.000 0.000 30 0.000 0.000 0.000 0.000 31 0.000 0.000 0.000 0.000 32 0.000 0.000 0.000 0.000 33 0.000 -0.000 0.000 -0.000 34 0.000 -0.000 0.000 -0.000 35 0.000 -0.000 0.000 -0.000 36 0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot 0.000 -0.000 0.000 0.000 CHARGE: cpu time 0.4386: real time 0.4410 FORLOC: cpu time 0.0092: real time 0.0092 FORNL : cpu time 6.0901: real time 6.0999 FORCOR: cpu time 0.2340: real time 0.2345 FORHAR: cpu time 0.0136: real time 0.0136 OFIELD: cpu time 0.0001: real time 0.0001 --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -8.29698 E6 (eV) : -4.7943 E8 (eV) : -3.5027 % E8 : 42.22 FORVDW: cpu time 0.5050: real time 0.5091 VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 508.23 direct lattice vectors reciprocal lattice vectors 5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000 0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000 0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372 length of vectors 5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.104E+03 0.719E+02 -.396E+03 -.109E+03 -.773E+02 0.408E+03 0.480E+01 0.540E+01 -.126E+02 -.108E-01 -.907E-02 -.655E-02 -.104E+03 0.719E+02 0.396E+03 0.109E+03 -.773E+02 -.408E+03 -.480E+01 0.540E+01 0.126E+02 0.108E-01 -.907E-02 0.655E-02 -.104E+03 0.719E+02 -.396E+03 0.109E+03 -.773E+02 0.408E+03 -.480E+01 0.540E+01 -.126E+02 0.108E-01 -.907E-02 -.655E-02 0.104E+03 0.719E+02 0.396E+03 -.109E+03 -.773E+02 -.408E+03 0.480E+01 0.540E+01 0.126E+02 -.108E-01 -.907E-02 0.655E-02 -.107E+03 0.757E+02 0.387E+03 0.112E+03 -.811E+02 -.399E+03 -.503E+01 0.536E+01 0.123E+02 -.162E-01 0.861E-02 -.374E-01 0.107E+03 0.757E+02 -.387E+03 -.112E+03 -.811E+02 0.399E+03 0.503E+01 0.536E+01 -.123E+02 0.162E-01 0.861E-02 0.374E-01 0.107E+03 0.757E+02 0.387E+03 -.112E+03 -.811E+02 -.399E+03 0.503E+01 0.536E+01 0.123E+02 0.162E-01 0.861E-02 -.374E-01 -.107E+03 0.757E+02 -.387E+03 0.112E+03 -.811E+02 0.399E+03 -.503E+01 0.536E+01 -.123E+02 -.162E-01 0.861E-02 0.374E-01 -.437E+01 0.817E+01 -.835E+00 0.420E+01 -.736E+01 0.868E+00 0.164E+00 -.770E+00 -.359E-01 0.990E-03 0.153E-02 0.274E-03 0.437E+01 0.817E+01 0.835E+00 -.420E+01 -.736E+01 -.868E+00 -.164E+00 -.770E+00 0.359E-01 -.990E-03 0.153E-02 -.274E-03 0.437E+01 0.817E+01 -.835E+00 -.420E+01 -.736E+01 0.868E+00 -.164E+00 -.770E+00 -.359E-01 -.990E-03 0.153E-02 0.274E-03 -.437E+01 0.817E+01 0.835E+00 0.420E+01 -.736E+01 -.868E+00 0.164E+00 -.770E+00 0.359E-01 0.990E-03 0.153E-02 -.274E-03 -.352E+02 -.412E+02 0.898E+02 0.335E+02 0.408E+02 -.735E+02 0.170E+01 0.471E+00 -.163E+02 0.101E-02 0.253E-02 -.248E-01 0.352E+02 -.412E+02 -.898E+02 -.335E+02 0.408E+02 0.735E+02 -.170E+01 0.471E+00 0.163E+02 -.101E-02 0.253E-02 0.248E-01 0.352E+02 -.412E+02 0.898E+02 -.335E+02 0.408E+02 -.735E+02 -.170E+01 0.471E+00 -.163E+02 -.101E-02 0.253E-02 -.248E-01 -.352E+02 -.412E+02 -.898E+02 0.335E+02 0.408E+02 0.735E+02 0.170E+01 0.471E+00 0.163E+02 0.101E-02 0.253E-02 0.248E-01 -.241E+02 -.333E+01 -.409E+01 0.380E+02 0.836E+01 0.102E+02 -.138E+02 -.504E+01 -.607E+01 -.249E-01 -.791E-02 -.168E-01 0.241E+02 -.333E+01 0.409E+01 -.380E+02 0.836E+01 -.102E+02 0.138E+02 -.504E+01 0.607E+01 0.249E-01 -.791E-02 0.168E-01 0.241E+02 -.333E+01 -.409E+01 -.380E+02 0.836E+01 0.102E+02 0.138E+02 -.504E+01 -.607E+01 0.249E-01 -.791E-02 -.168E-01 -.241E+02 -.333E+01 0.409E+01 0.380E+02 0.836E+01 -.102E+02 -.138E+02 -.504E+01 0.607E+01 -.249E-01 -.791E-02 0.168E-01 0.400E+01 -.319E+02 0.504E+01 -.125E+02 0.434E+02 -.112E+02 0.847E+01 -.115E+02 0.610E+01 0.128E-01 -.187E-01 0.147E-01 -.400E+01 -.319E+02 -.504E+01 0.125E+02 0.434E+02 0.112E+02 -.847E+01 -.115E+02 -.610E+01 -.128E-01 -.187E-01 -.147E-01 -.400E+01 -.319E+02 0.504E+01 0.125E+02 0.434E+02 -.112E+02 -.847E+01 -.115E+02 0.610E+01 -.128E-01 -.187E-01 0.147E-01 0.400E+01 -.319E+02 -.504E+01 -.125E+02 0.434E+02 0.112E+02 0.847E+01 -.115E+02 -.610E+01 0.128E-01 -.187E-01 -.147E-01 -.371E+02 -.366E+02 0.918E+02 0.361E+02 0.356E+02 -.755E+02 0.955E+00 0.984E+00 -.163E+02 0.660E-02 0.813E-02 -.146E-01 0.371E+02 -.366E+02 -.918E+02 -.361E+02 0.356E+02 0.755E+02 -.955E+00 0.984E+00 0.163E+02 -.660E-02 0.813E-02 0.146E-01 0.371E+02 -.366E+02 0.918E+02 -.361E+02 0.356E+02 -.755E+02 -.955E+00 0.984E+00 -.163E+02 -.660E-02 0.813E-02 -.146E-01 -.371E+02 -.366E+02 -.918E+02 0.361E+02 0.356E+02 0.755E+02 0.955E+00 0.984E+00 0.163E+02 0.660E-02 0.813E-02 0.146E-01 -.282E+01 -.148E+02 -.578E+02 0.341E+01 0.189E+02 0.621E+02 -.585E+00 -.423E+01 -.436E+01 0.778E-03 0.337E-02 0.637E-02 0.282E+01 -.148E+02 0.578E+02 -.341E+01 0.189E+02 -.621E+02 0.585E+00 -.423E+01 0.436E+01 -.778E-03 0.337E-02 -.637E-02 0.282E+01 -.148E+02 -.578E+02 -.341E+01 0.189E+02 0.621E+02 0.585E+00 -.423E+01 -.436E+01 -.778E-03 0.337E-02 0.637E-02 -.282E+01 -.148E+02 0.578E+02 0.341E+01 0.189E+02 -.621E+02 -.585E+00 -.423E+01 0.436E+01 0.778E-03 0.337E-02 -.637E-02 0.288E+01 -.145E+02 -.591E+02 -.346E+01 0.186E+02 0.636E+02 0.563E+00 -.414E+01 -.447E+01 0.626E-03 -.233E-02 -.835E-02 -.288E+01 -.145E+02 0.591E+02 0.346E+01 0.186E+02 -.636E+02 -.563E+00 -.414E+01 0.447E+01 -.626E-03 -.233E-02 0.835E-02 -.288E+01 -.145E+02 -.591E+02 0.346E+01 0.186E+02 0.636E+02 -.563E+00 -.414E+01 -.447E+01 -.626E-03 -.233E-02 -.835E-02 0.288E+01 -.145E+02 0.591E+02 -.346E+01 0.186E+02 -.636E+02 0.563E+00 -.414E+01 0.447E+01 0.626E-03 -.233E-02 0.835E-02 ----------------------------------------------------------------------------------------------- 0.404E-10 0.539E+02 0.225E-05 0.693E-13 0.426E-13 0.533E-12 0.000E+00 -.539E+02 0.266E-14 -.632E-09 -.555E-01 0.440E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.13360 0.08675 1.27463 -0.041985 0.021943 0.065789 5.38257 2.84708 15.41446 0.041985 0.021943 -0.065789 2.62448 2.84708 1.27463 0.041985 0.021943 0.065789 2.89168 0.08675 15.41446 -0.041985 0.021943 -0.065789 5.38086 0.16099 7.06864 0.036293 0.023892 -0.048729 0.13530 2.92132 9.62045 -0.036293 0.023892 0.048729 2.89339 2.92132 7.06864 -0.036293 0.023892 -0.048729 2.62278 0.16099 9.62045 0.036293 0.023892 0.048729 2.73419 5.47528 4.16931 -0.004646 0.054948 -0.001658 2.78198 2.71495 12.51979 0.004646 0.054948 0.001658 0.02390 2.71495 4.16931 0.004646 0.054948 -0.001658 5.49227 5.47528 12.51979 -0.004646 0.054948 0.001658 5.06494 2.34824 5.95674 0.021436 0.017568 -0.036421 0.45123 5.10857 10.73235 -0.021436 0.017568 0.036421 3.20931 5.10857 5.95674 -0.021436 0.017568 -0.036421 2.30686 2.34824 10.73235 0.021436 0.017568 0.036421 1.50543 3.71203 4.51983 -0.006355 -0.017533 0.003521 4.01073 0.95170 12.16926 0.006355 -0.017533 -0.003521 1.25265 0.95170 4.51983 0.006355 -0.017533 0.003521 4.26351 3.71203 12.16926 -0.006355 -0.017533 -0.003521 4.34838 4.03731 3.82383 0.005939 -0.024456 -0.018015 1.16779 1.27698 12.86527 -0.005939 -0.024456 0.018015 3.92587 1.27698 3.82383 -0.005939 -0.024456 -0.018015 1.59030 4.03731 12.86527 0.005939 -0.024456 0.018015 5.09815 5.02868 14.31262 0.017548 0.014726 -0.037218 0.41802 2.26835 2.37647 -0.017548 0.014726 0.037218 3.17610 2.26835 14.31262 -0.017548 0.014726 -0.037218 2.34006 5.02868 2.37647 0.017548 0.014726 0.037218 4.08760 4.07965 0.03428 0.006760 -0.046545 -0.037192 1.42856 1.31932 16.65481 -0.006760 -0.046545 0.037192 4.18665 1.31932 0.03428 -0.006760 -0.046545 -0.037192 1.32952 4.07965 16.65481 0.006760 -0.046545 0.037192 4.18763 4.15666 8.37759 -0.010973 -0.044543 -0.034386 1.32853 1.39633 8.31151 0.010973 -0.044543 0.034386 4.08662 1.39633 8.37759 0.010973 -0.044543 -0.034386 1.42955 4.15666 8.31151 -0.010973 -0.044543 0.034386 ----------------------------------------------------------------------------------- total drift: -0.000000 0.007914 0.000002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -271.3619644610 eV energy without entropy= -271.3619644610 energy(sigma->0) = -271.36196446 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2464: real time 0.2469 -------------------------------------------------------------------------------------------------------- writing wavefunctions LOOP+: cpu time 313.5303: real time 317.7584 -------------------------------------------------------------------------------------------------------- plasma frequency squared (from intraband transitions) (eV^2) -------------------------------------------------------------------------------------- 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 electrical conductivity sigma (Mega S m-1) (frequency dependency in vasprun.xml) -------------------------------------------------------------------------------------- 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 plasma frequency squared (from interband transitions, int dw w eps(2)(w)) (eV^2) -------------------------------------------------------------------------------------- 626.475 0.000 0.000 0.000 0.000 0.000 0.000 0.000 623.972 0.000 0.000 0.000 0.000 0.000 0.000 0.000 628.336 0.000 -------------------------------------------------------------------------------------- sumrule: sum of plasma frequencies squared should yield (valence only): 781.366 Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m) ^*) -------------------------------------------------------------------------------------- 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) density-density E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.31685E+00 0.13059E-01 0.12116E-01 0.14094E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.63369E+00 0.26992E-01 0.25034E-01 0.29184E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.95054E+00 0.42884E-01 0.39761E-01 0.46503E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.12674E+01 0.62386E-01 0.57911E-01 0.67900E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.15842E+01 0.88631E-01 0.83383E-01 0.96740E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.19011E+01 0.13000E+00 0.15084E+00 0.14198E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.22179E+01 0.24060E+00 0.18676E+00 0.23900E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.25348E+01 0.52697E+00 0.41199E+00 0.42012E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.28516E+01 0.73259E+00 0.73131E+00 0.12943E+01 0.00000E+00 0.00000E+00 0.00000E+00 0.31685E+01 0.15158E+01 0.12737E+01 0.30199E+01 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0.00000E+00 0.00000E+00 0.68439E+02 0.81408E+00 0.81459E+00 0.81400E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.68755E+02 0.81315E+00 0.81441E+00 0.81300E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.69072E+02 0.81665E+00 0.81824E+00 0.81653E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.69389E+02 0.81887E+00 0.81990E+00 0.81795E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.69706E+02 0.82430E+00 0.82453E+00 0.82329E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.70023E+02 0.82707E+00 0.82806E+00 0.82597E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.70340E+02 0.82747E+00 0.82769E+00 0.82643E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.70656E+02 0.82919E+00 0.82922E+00 0.82842E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.70973E+02 0.83000E+00 0.83042E+00 0.82974E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.71290E+02 0.83505E+00 0.83532E+00 0.83473E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.71607E+02 0.83675E+00 0.83707E+00 0.83595E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.71924E+02 0.83785E+00 0.83865E+00 0.83681E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.72241E+02 0.83851E+00 0.83890E+00 0.83769E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.72558E+02 0.84278E+00 0.84301E+00 0.84195E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.72874E+02 0.84319E+00 0.84301E+00 0.84209E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.73191E+02 0.84444E+00 0.84523E+00 0.84401E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.73508E+02 0.84625E+00 0.84673E+00 0.84589E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.73825E+02 0.84816E+00 0.84821E+00 0.84740E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.74142E+02 0.85032E+00 0.85060E+00 0.84942E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.74459E+02 0.85149E+00 0.85161E+00 0.85095E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.74775E+02 0.85386E+00 0.85388E+00 0.85316E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.75092E+02 0.85685E+00 0.85693E+00 0.85606E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.75409E+02 0.85752E+00 0.85762E+00 0.85709E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.75726E+02 0.85974E+00 0.85994E+00 0.85896E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.76043E+02 0.85992E+00 0.85993E+00 0.85914E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.76360E+02 0.86209E+00 0.86199E+00 0.86131E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.76677E+02 0.86434E+00 0.86451E+00 0.86363E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.76993E+02 0.86485E+00 0.86534E+00 0.86434E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.77310E+02 0.86549E+00 0.86614E+00 0.86507E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.77627E+02 0.86790E+00 0.86834E+00 0.86734E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.77944E+02 0.86898E+00 0.86945E+00 0.86854E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.78261E+02 0.87051E+00 0.87100E+00 0.87011E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.78578E+02 0.87125E+00 0.87175E+00 0.87089E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.78894E+02 0.87339E+00 0.87382E+00 0.87298E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.79211E+02 0.87484E+00 0.87536E+00 0.87450E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.79528E+02 0.87652E+00 0.87699E+00 0.87614E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.79845E+02 0.87804E+00 0.87849E+00 0.87764E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.80162E+02 0.87947E+00 0.87991E+00 0.87907E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.80479E+02 0.88084E+00 0.88127E+00 0.88043E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.80796E+02 0.88217E+00 0.88258E+00 0.88176E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.81112E+02 0.88345E+00 0.88386E+00 0.88304E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.81429E+02 0.88470E+00 0.88510E+00 0.88429E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.81746E+02 0.88591E+00 0.88631E+00 0.88550E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.82063E+02 0.88710E+00 0.88749E+00 0.88669E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.82380E+02 0.88826E+00 0.88865E+00 0.88785E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.82697E+02 0.88939E+00 0.88977E+00 0.88899E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.83013E+02 0.89050E+00 0.89088E+00 0.89010E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.83330E+02 0.89159E+00 0.89196E+00 0.89119E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.83647E+02 0.89266E+00 0.89302E+00 0.89226E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.83964E+02 0.89370E+00 0.89407E+00 0.89331E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.84281E+02 0.89473E+00 0.89509E+00 0.89434E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.84598E+02 0.89573E+00 0.89609E+00 0.89535E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.84914E+02 0.89672E+00 0.89708E+00 0.89634E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.85231E+02 0.89769E+00 0.89805E+00 0.89731E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.85548E+02 0.89865E+00 0.89900E+00 0.89827E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.85865E+02 0.89959E+00 0.89993E+00 0.89921E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.86182E+02 0.90051E+00 0.90085E+00 0.90014E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.86499E+02 0.90141E+00 0.90175E+00 0.90105E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.86816E+02 0.90231E+00 0.90264E+00 0.90195E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.87132E+02 0.90318E+00 0.90352E+00 0.90283E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.87449E+02 0.90405E+00 0.90438E+00 0.90369E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.87766E+02 0.90490E+00 0.90523E+00 0.90455E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.88083E+02 0.90574E+00 0.90606E+00 0.90539E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.88400E+02 0.90656E+00 0.90688E+00 0.90622E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.88717E+02 0.90737E+00 0.90769E+00 0.90703E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.89033E+02 0.90817E+00 0.90849E+00 0.90783E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.89350E+02 0.90896E+00 0.90928E+00 0.90862E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.89667E+02 0.90974E+00 0.91005E+00 0.90940E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.89984E+02 0.91050E+00 0.91081E+00 0.91017E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.90301E+02 0.91126E+00 0.91156E+00 0.91093E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.90618E+02 0.91200E+00 0.91231E+00 0.91168E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.90935E+02 0.91273E+00 0.91304E+00 0.91241E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.91251E+02 0.91345E+00 0.91376E+00 0.91314E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.91568E+02 0.91417E+00 0.91447E+00 0.91385E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.91885E+02 0.91487E+00 0.91517E+00 0.91456E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.92202E+02 0.91556E+00 0.91586E+00 0.91525E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.92519E+02 0.91624E+00 0.91654E+00 0.91594E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.92836E+02 0.91692E+00 0.91721E+00 0.91662E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.93152E+02 0.91758E+00 0.91787E+00 0.91728E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.93469E+02 0.91824E+00 0.91853E+00 0.91794E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.93786E+02 0.91889E+00 0.91917E+00 0.91859E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.94103E+02 0.91953E+00 0.91981E+00 0.91923E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.94420E+02 0.92016E+00 0.92044E+00 0.91987E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.94737E+02 0.92078E+00 0.92106E+00 0.92049E+00 0.00000E+00 0.00000E+00 0.00000E+00 The outermost node in the dielectric function lies at epsilon= 18.3 -------------------------------------------------------------------------------------------------------- OPTICS: cpu time 16.1742: real time 16.2737 4ORBIT: cpu time 0.0000: real time 0.0000 total charge # of ion s p d tot ------------------------------------------ 1 1.639 0.850 10.020 12.509 2 1.639 0.849 10.019 12.508 3 1.639 0.849 10.019 12.508 4 1.639 0.850 10.020 12.509 5 1.641 0.848 10.020 12.509 6 1.639 0.849 10.020 12.509 7 1.639 0.849 10.020 12.509 8 1.641 0.848 10.020 12.509 9 0.718 1.031 4.183 5.932 10 0.718 1.030 4.182 5.930 11 0.718 1.030 4.182 5.930 12 0.718 1.031 4.183 5.932 13 1.576 3.433 0.000 5.009 14 1.576 3.435 0.000 5.012 15 1.576 3.435 0.000 5.012 16 1.576 3.433 0.000 5.009 17 1.573 3.458 0.000 5.032 18 1.569 3.485 0.000 5.054 19 1.569 3.485 0.000 5.054 20 1.573 3.458 0.000 5.032 21 1.570 3.478 0.000 5.048 22 1.574 3.454 0.000 5.027 23 1.574 3.454 0.000 5.027 24 1.570 3.478 0.000 5.048 25 1.576 3.432 0.000 5.008 26 1.576 3.434 0.000 5.010 27 1.576 3.434 0.000 5.010 28 1.576 3.432 0.000 5.008 29 1.577 3.420 0.000 4.997 30 1.577 3.419 0.000 4.996 31 1.577 3.419 0.000 4.996 32 1.577 3.420 0.000 4.997 33 1.577 3.420 0.000 4.997 34 1.577 3.420 0.000 4.997 35 1.577 3.420 0.000 4.997 36 1.577 3.420 0.000 4.997 -------------------------------------------------- tot 53.787 93.492 96.888 244.167 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 0.000 0.000 -0.000 0.000 6 -0.000 0.000 -0.000 0.000 7 -0.000 0.000 -0.000 0.000 8 -0.000 0.000 -0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 -0.000 -0.000 0.000 -0.000 14 0.000 -0.000 0.000 -0.000 15 -0.000 -0.000 0.000 -0.000 16 -0.000 -0.000 0.000 -0.000 17 0.000 -0.000 0.000 -0.000 18 0.000 -0.000 0.000 -0.000 19 0.000 -0.000 0.000 -0.000 20 0.000 -0.000 0.000 -0.000 21 0.000 -0.000 0.000 -0.000 22 0.000 -0.000 0.000 -0.000 23 0.000 -0.000 0.000 -0.000 24 0.000 -0.000 0.000 -0.000 25 0.000 -0.000 0.000 -0.000 26 0.000 -0.000 0.000 -0.000 27 0.000 -0.000 0.000 -0.000 28 0.000 -0.000 0.000 -0.000 29 0.000 0.000 0.000 0.000 30 0.000 0.000 0.000 0.000 31 0.000 0.000 0.000 0.000 32 0.000 0.000 0.000 0.000 33 0.000 -0.000 0.000 -0.000 34 0.000 -0.000 0.000 -0.000 35 0.000 -0.000 0.000 -0.000 36 0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot 0.000 -0.000 0.000 0.000 total amount of memory used by VASP MPI-rank0 90408. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 31703. kBytes fftplans : 2232. kBytes grid : 8987. kBytes one-center: 1119. kBytes wavefun : 16367. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 377.678 User time (sec): 371.406 System time (sec): 6.272 Elapsed time (sec): 382.644 Maximum memory used (kb): 242700. Average memory used (kb): 0. Minor page faults: 64682 Major page faults: 4 Voluntary context switches: 1964