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 2024.09.26 22:56:13 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 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 0.314 0.444 0.514- 4 1.70 6 1.75 5 1.75 2 0.722 0.509 0.550- 7 1.73 9 1.73 8 1.73 3 0.585 0.455 0.418- 28 0.96 29 1.04 7 1.57 4 0.375 0.557 0.553- 11 1.32 12 1.37 10 1.61 1 1.70 5 0.199 0.454 0.494- 13 1.48 14 1.51 15 1.52 1 1.75 6 0.358 0.309 0.524- 18 1.48 16 1.50 17 1.51 1 1.75 7 0.686 0.488 0.415- 21 1.39 20 1.49 3 1.57 2 1.73 8 0.825 0.569 0.579- 22 1.50 24 1.51 23 1.52 2 1.73 9 0.661 0.459 0.662- 26 1.50 27 1.51 25 1.51 2 1.73 10 0.427 0.597 0.443- 19 1.04 4 1.61 11 0.329 0.651 0.546- 4 1.32 12 0.439 0.540 0.632- 4 1.37 13 0.173 0.573 0.491- 5 1.48 14 0.146 0.396 0.584- 5 1.51 15 0.173 0.400 0.385- 5 1.52 16 0.419 0.287 0.428- 6 1.50 17 0.281 0.227 0.515- 6 1.51 18 0.407 0.289 0.629- 6 1.48 19 0.431 0.601 0.356- 10 1.04 20 0.708 0.593 0.354- 7 1.49 21 0.724 0.395 0.363- 7 1.39 22 0.872 0.593 0.471- 8 1.50 23 0.885 0.495 0.647- 8 1.52 24 0.818 0.678 0.642- 8 1.51 25 0.576 0.523 0.682- 9 1.51 26 0.715 0.469 0.766- 9 1.50 27 0.634 0.338 0.648- 9 1.51 28 0.547 0.398 0.389- 3 0.96 29 0.534 0.514 0.426- 3 1.04 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.314342670 0.444163590 0.514400170 0.722189560 0.508811970 0.550498960 0.585072340 0.455219970 0.418127820 0.374771180 0.557369430 0.553179980 0.198781380 0.454468510 0.494496060 0.357736990 0.309084810 0.523963150 0.686400550 0.488226910 0.415293560 0.824610340 0.568958310 0.578636010 0.660926060 0.458782110 0.661586560 0.427067820 0.596899940 0.442514820 0.328772320 0.651032110 0.546105800 0.439135480 0.539571280 0.632040370 0.172949990 0.573236080 0.491051280 0.145760330 0.395685140 0.584142020 0.172842050 0.400482010 0.385018130 0.419024040 0.286909520 0.427981940 0.281286720 0.227483110 0.514937470 0.406740610 0.289400840 0.628895460 0.431496400 0.601253920 0.356184460 0.708333200 0.592603670 0.354374330 0.723893090 0.395455990 0.363260820 0.871525250 0.592885950 0.470745610 0.885493170 0.494624840 0.646800710 0.818219430 0.677654690 0.641964690 0.576024710 0.523376860 0.681632720 0.715211700 0.469010430 0.765696400 0.634364090 0.338309430 0.648223210 0.547110380 0.398412880 0.388772730 0.534352030 0.513594030 0.425895380 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 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 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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 = 1 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. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 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= -0.514E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 non-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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.31434267 0.44416359 0.51440017 0.72218956 0.50881197 0.55049896 0.58507234 0.45521997 0.41812782 0.37477118 0.55736943 0.55317998 0.19878138 0.45446851 0.49449606 0.35773699 0.30908481 0.52396315 0.68640055 0.48822691 0.41529356 0.82461034 0.56895831 0.57863601 0.66092606 0.45878211 0.66158656 0.42706782 0.59689994 0.44251482 0.32877232 0.65103211 0.54610580 0.43913548 0.53957128 0.63204037 0.17294999 0.57323608 0.49105128 0.14576033 0.39568514 0.58414202 0.17284205 0.40048201 0.38501813 0.41902404 0.28690952 0.42798194 0.28128672 0.22748311 0.51493747 0.40674061 0.28940084 0.62889546 0.43149640 0.60125392 0.35618446 0.70833320 0.59260367 0.35437433 0.72389309 0.39545599 0.36326082 0.87152525 0.59288595 0.47074561 0.88549317 0.49462484 0.64680071 0.81821943 0.67765469 0.64196469 0.57602471 0.52337686 0.68163272 0.71521170 0.46901043 0.76569640 0.63436409 0.33830943 0.64822321 0.54711038 0.39841288 0.38877273 0.53435203 0.51359403 0.42589538 position of ions in cartesian coordinates (Angst): 4.71514005 5.32996308 6.17280204 10.83284340 6.10574364 6.60598752 8.77608510 5.46263964 5.01753384 5.62156770 6.68843316 6.63815976 2.98172070 5.45362212 5.93395272 5.36605485 3.70901772 6.28755780 10.29600825 5.85872292 4.98352272 12.36915510 6.82749972 6.94363212 9.91389090 5.50538532 7.93903872 6.40601730 7.16279928 5.31017784 4.93158480 7.81238532 6.55326960 6.58703220 6.47485536 7.58448444 2.59424985 6.87883296 5.89261536 2.18640495 4.74822168 7.00970424 2.59263075 4.80578412 4.62021756 6.28536060 3.44291424 5.13578328 4.21930080 2.72979732 6.17924964 6.10110915 3.47281008 7.54674552 6.47244600 7.21504704 4.27421352 10.62499800 7.11124404 4.25249196 10.85839635 4.74547188 4.35912984 13.07287875 7.11463140 5.64894732 13.28239755 5.93549808 7.76160852 12.27329145 8.13185628 7.70357628 8.64037065 6.28052232 8.17959264 10.72817550 5.62812516 9.18835680 9.51546135 4.05971316 7.77867852 8.20665570 4.78095456 4.66527276 8.01528045 6.16312836 5.11074456 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2426 Maximum index for augmentation-charges 4343 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.4223331E+03 (-0.1591765E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3586.12059131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.76330469 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01445979 eigenvalues EBANDS = -343.89491180 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 422.33308579 eV energy without entropy = 422.34754558 energy(sigma->0) = 422.33790572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4274743E+03 (-0.4073818E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3586.12059131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.76330469 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00327352 eigenvalues EBANDS = -771.38695952 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -5.14122863 eV energy without entropy = -5.14450215 energy(sigma->0) = -5.14231980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1330257E+03 (-0.1321670E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3586.12059131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.76330469 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02078821 eigenvalues EBANDS = -904.43013478 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.16688920 eV energy without entropy = -138.18767741 energy(sigma->0) = -138.17381861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.9715377E+01 (-0.9686769E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3586.12059131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.76330469 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02179278 eigenvalues EBANDS = -914.14651681 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -147.88226666 eV energy without entropy = -147.90405944 energy(sigma->0) = -147.88953092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2767364E+00 (-0.2766168E+00) number of electron 64.0000005 magnetization augmentation part 1.0584797 magnetization Broyden mixing: rms(total) = 0.26292E+01 rms(broyden)= 0.26281E+01 rms(prec ) = 0.29464E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3586.12059131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.76330469 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02203425 eigenvalues EBANDS = -914.42349470 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.15900308 eV energy without entropy = -148.18103732 energy(sigma->0) = -148.16634782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1353511E+02 (-0.3777813E+01) number of electron 64.0000001 magnetization augmentation part 0.6263253 magnetization Broyden mixing: rms(total) = 0.13940E+01 rms(broyden)= 0.13938E+01 rms(prec ) = 0.14874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 1.3156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3704.39351447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 82.76667143 PAW double counting = 3364.85909369 -3266.32212124 entropy T*S EENTRO = 0.02436028 eigenvalues EBANDS = -789.13874018 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.62389661 eV energy without entropy = -134.64825689 energy(sigma->0) = -134.63201671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.1661300E+01 (-0.5556112E+00) number of electron 64.0000000 magnetization augmentation part 0.4829047 magnetization Broyden mixing: rms(total) = 0.61289E+00 rms(broyden)= 0.61266E+00 rms(prec ) = 0.67296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 1.3416 1.3416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3755.20048035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.88392062 PAW double counting = 5934.52702404 -5836.62907643 entropy T*S EENTRO = 0.03130409 eigenvalues EBANDS = -740.15564224 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.96259640 eV energy without entropy = -132.99390049 energy(sigma->0) = -132.97303110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6120078E+00 (-0.9809510E-01) number of electron 64.0000001 magnetization augmentation part 0.5170694 magnetization Broyden mixing: rms(total) = 0.22222E+00 rms(broyden)= 0.22220E+00 rms(prec ) = 0.26257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 2.2509 1.1291 1.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3774.74495930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.59161867 PAW double counting = 6909.13513346 -6811.44078664 entropy T*S EENTRO = 0.02085430 eigenvalues EBANDS = -721.49280298 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.35058861 eV energy without entropy = -132.37144291 energy(sigma->0) = -132.35754005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1711001E+00 (-0.3003453E-01) number of electron 64.0000001 magnetization augmentation part 0.5220317 magnetization Broyden mixing: rms(total) = 0.60899E-01 rms(broyden)= 0.60845E-01 rms(prec ) = 0.98430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 2.2212 1.1017 1.1920 1.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3797.32675202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.13050993 PAW double counting = 7478.58900959 -7381.05331113 entropy T*S EENTRO = 0.01240424 eigenvalues EBANDS = -700.11170302 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.17948853 eV energy without entropy = -132.19189277 energy(sigma->0) = -132.18362328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2191123E-01 (-0.7293150E-02) number of electron 64.0000001 magnetization augmentation part 0.5157822 magnetization Broyden mixing: rms(total) = 0.42902E-01 rms(broyden)= 0.42889E-01 rms(prec ) = 0.70976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 1.9714 1.9714 0.9214 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3805.05664490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.41171531 PAW double counting = 7483.28798751 -7385.74063063 entropy T*S EENTRO = 0.01167107 eigenvalues EBANDS = -692.65202954 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.15757730 eV energy without entropy = -132.16924837 energy(sigma->0) = -132.16146766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9049372E-02 (-0.1152296E-02) number of electron 64.0000001 magnetization augmentation part 0.5155296 magnetization Broyden mixing: rms(total) = 0.20985E-01 rms(broyden)= 0.20981E-01 rms(prec ) = 0.47509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4964 2.3273 2.3273 0.9942 0.9942 1.1677 1.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3809.30319232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.51518592 PAW double counting = 7456.24661625 -7358.67152737 entropy T*S EENTRO = 0.01168866 eigenvalues EBANDS = -688.52765294 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.14852793 eV energy without entropy = -132.16021659 energy(sigma->0) = -132.15242415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) : 0.5812668E-02 (-0.1107534E-02) number of electron 64.0000001 magnetization augmentation part 0.5172288 magnetization Broyden mixing: rms(total) = 0.15056E-01 rms(broyden)= 0.15052E-01 rms(prec ) = 0.31579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5127 2.6340 2.6340 0.9604 1.1300 1.1300 1.0504 1.0504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3815.30812061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.69000742 PAW double counting = 7444.34018663 -7346.74541840 entropy T*S EENTRO = 0.01169751 eigenvalues EBANDS = -682.71142169 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.14271526 eV energy without entropy = -132.15441277 energy(sigma->0) = -132.14661443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5773789E-03 (-0.3869854E-03) number of electron 64.0000001 magnetization augmentation part 0.5166962 magnetization Broyden mixing: rms(total) = 0.10291E-01 rms(broyden)= 0.10289E-01 rms(prec ) = 0.21138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6710 3.5717 2.3723 2.1166 1.1104 1.1104 1.0606 1.0131 1.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3818.86119292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.75692547 PAW double counting = 7425.66836244 -7328.06237186 entropy T*S EENTRO = 0.01165599 eigenvalues EBANDS = -679.23702564 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.14329264 eV energy without entropy = -132.15494863 energy(sigma->0) = -132.14717797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.7869128E-02 (-0.6362241E-03) number of electron 64.0000001 magnetization augmentation part 0.5150235 magnetization Broyden mixing: rms(total) = 0.11618E-01 rms(broyden)= 0.11614E-01 rms(prec ) = 0.15617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6638 4.1490 2.5075 2.2360 0.9899 0.9899 1.1424 1.1424 0.9658 0.8517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3823.08181525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.83522124 PAW double counting = 7429.73299786 -7332.12532280 entropy T*S EENTRO = 0.01162275 eigenvalues EBANDS = -675.10421946 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.15116177 eV energy without entropy = -132.16278452 energy(sigma->0) = -132.15503602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3247727E-02 (-0.1596537E-03) number of electron 64.0000001 magnetization augmentation part 0.5160536 magnetization Broyden mixing: rms(total) = 0.62121E-02 rms(broyden)= 0.62098E-02 rms(prec ) = 0.92965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7359 5.0734 2.5392 2.2692 1.1418 1.1418 1.2737 1.2737 0.9556 0.9556 0.7354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3823.48430832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.82216207 PAW double counting = 7421.01533022 -7323.40649228 entropy T*S EENTRO = 0.01163884 eigenvalues EBANDS = -674.69309389 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.15440950 eV energy without entropy = -132.16604833 energy(sigma->0) = -132.15828911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.4782449E-02 (-0.2806480E-03) number of electron 64.0000001 magnetization augmentation part 0.5172952 magnetization Broyden mixing: rms(total) = 0.70820E-02 rms(broyden)= 0.70783E-02 rms(prec ) = 0.90742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7843 5.8850 2.6469 2.3123 1.6041 1.0687 1.0687 1.1726 1.1726 0.8999 0.8999 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3823.95648318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.81393635 PAW double counting = 7418.29195201 -7320.68389848 entropy T*S EENTRO = 0.01166419 eigenvalues EBANDS = -674.21671671 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.15919194 eV energy without entropy = -132.17085613 energy(sigma->0) = -132.16308001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2695085E-02 (-0.6898383E-04) number of electron 64.0000001 magnetization augmentation part 0.5168701 magnetization Broyden mixing: rms(total) = 0.26544E-02 rms(broyden)= 0.26528E-02 rms(prec ) = 0.40923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8317 6.3815 2.9304 2.3419 2.0603 1.0887 1.0887 1.1821 1.1821 1.0382 0.8329 0.9468 0.9067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3824.16127948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.81048447 PAW double counting = 7423.60419324 -7325.99674545 entropy T*S EENTRO = 0.01164316 eigenvalues EBANDS = -674.01053684 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.16188703 eV energy without entropy = -132.17353019 energy(sigma->0) = -132.16576808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.2532858E-02 (-0.3883151E-04) number of electron 64.0000001 magnetization augmentation part 0.5166174 magnetization Broyden mixing: rms(total) = 0.10795E-02 rms(broyden)= 0.10780E-02 rms(prec ) = 0.20783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9048 7.1068 3.5676 2.3354 2.3354 1.0729 1.0729 1.2763 1.1464 1.1464 0.9769 0.9769 0.8746 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3824.25183588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.80511034 PAW double counting = 7427.33168288 -7329.72457729 entropy T*S EENTRO = 0.01164124 eigenvalues EBANDS = -673.91679505 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.16441989 eV energy without entropy = -132.17606112 energy(sigma->0) = -132.16830030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1122732E-02 (-0.8613571E-05) number of electron 64.0000001 magnetization augmentation part 0.5164809 magnetization Broyden mixing: rms(total) = 0.13085E-02 rms(broyden)= 0.13082E-02 rms(prec ) = 0.17988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9193 7.5203 3.8306 2.4079 2.4079 1.5269 1.0800 1.0800 1.1531 1.1531 1.1569 0.9508 0.9508 0.8262 0.8262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3824.28664411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.80362813 PAW double counting = 7428.70758643 -7331.10057220 entropy T*S EENTRO = 0.01164023 eigenvalues EBANDS = -673.88153498 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.16554262 eV energy without entropy = -132.17718285 energy(sigma->0) = -132.16942270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) :-0.5169115E-03 (-0.2281906E-05) number of electron 64.0000001 magnetization augmentation part 0.5164308 magnetization Broyden mixing: rms(total) = 0.82435E-03 rms(broyden)= 0.82425E-03 rms(prec ) = 0.11365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0252 8.0712 4.5866 2.7283 2.5429 2.0107 1.0914 1.0914 1.3468 1.1534 1.1534 1.0003 1.0003 0.8867 0.8576 0.8576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3824.29561960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.80312266 PAW double counting = 7427.33307330 -7329.72581047 entropy T*S EENTRO = 0.01164173 eigenvalues EBANDS = -673.87282103 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.16605953 eV energy without entropy = -132.17770126 energy(sigma->0) = -132.16994011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 467 total energy-change (2. order) :-0.3864139E-03 (-0.5795470E-05) number of electron 64.0000001 magnetization augmentation part 0.5165327 magnetization Broyden mixing: rms(total) = 0.77738E-03 rms(broyden)= 0.77699E-03 rms(prec ) = 0.93069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0279 8.3577 4.9322 2.6785 2.6172 1.9875 1.6439 1.1002 1.1002 1.1523 1.1523 1.0873 1.0873 0.8812 0.8812 0.8935 0.8935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3824.30336938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.80315854 PAW double counting = 7425.80340223 -7328.19595690 entropy T*S EENTRO = 0.01164418 eigenvalues EBANDS = -673.86567849 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.16644594 eV energy without entropy = -132.17809012 energy(sigma->0) = -132.17032734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.7377359E-04 (-0.9016334E-06) number of electron 64.0000001 magnetization augmentation part 0.5165534 magnetization Broyden mixing: rms(total) = 0.26221E-03 rms(broyden)= 0.26189E-03 rms(prec ) = 0.34301E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0489 8.6104 5.3721 3.1490 2.3649 2.2562 1.1094 1.1094 1.4783 1.2041 1.2041 1.2734 1.0138 1.0138 0.9949 0.9413 0.8679 0.8679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3824.30736784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.80318161 PAW double counting = 7425.92066288 -7328.31329478 entropy T*S EENTRO = 0.01164203 eigenvalues EBANDS = -673.86169751 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.16651972 eV energy without entropy = -132.17816175 energy(sigma->0) = -132.17040040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.4807491E-04 (-0.4740278E-06) number of electron 64.0000001 magnetization augmentation part 0.5165344 magnetization Broyden mixing: rms(total) = 0.12957E-03 rms(broyden)= 0.12947E-03 rms(prec ) = 0.17731E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0881 8.8224 5.9751 3.3101 2.5763 2.2232 1.1075 1.1075 1.4775 1.4775 1.5062 1.2225 1.2225 0.9630 0.9630 0.9416 0.9416 0.8742 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3824.31268791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.80340732 PAW double counting = 7425.99440032 -7328.38703495 entropy T*S EENTRO = 0.01164200 eigenvalues EBANDS = -673.85664845 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.16656779 eV energy without entropy = -132.17820979 energy(sigma->0) = -132.17044846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2354702E-04 (-0.1427328E-06) number of electron 64.0000001 magnetization augmentation part 0.5165334 magnetization Broyden mixing: rms(total) = 0.66248E-04 rms(broyden)= 0.66181E-04 rms(prec ) = 0.95797E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1277 9.0200 6.4038 3.7227 2.6882 2.5094 2.1162 1.1092 1.1092 1.2887 1.2887 1.3217 1.2024 1.2024 0.9712 0.9712 0.8661 0.8661 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3824.31059561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.80314572 PAW double counting = 7426.13633653 -7328.52895226 entropy T*S EENTRO = 0.01164218 eigenvalues EBANDS = -673.85852178 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.16659134 eV energy without entropy = -132.17823352 energy(sigma->0) = -132.17047206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.1136346E-04 (-0.7308047E-07) number of electron 64.0000001 magnetization augmentation part 0.5165300 magnetization Broyden mixing: rms(total) = 0.62948E-04 rms(broyden)= 0.62934E-04 rms(prec ) = 0.77062E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1286 9.0884 6.4730 3.8918 2.7196 2.6134 2.1372 1.6030 1.6030 1.1062 1.1062 1.3673 1.1963 1.1963 0.9292 0.9292 0.9851 0.9547 0.9547 0.8591 0.8591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3824.31438127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.80322867 PAW double counting = 7426.32778189 -7328.72042489 entropy T*S EENTRO = 0.01164215 eigenvalues EBANDS = -673.85480313 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.16660270 eV energy without entropy = -132.17824486 energy(sigma->0) = -132.17048342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) :-0.5015856E-05 (-0.3573346E-07) number of electron 64.0000001 magnetization augmentation part 0.5165300 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2090.93436244 -Hartree energ DENC = -3824.31665360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 90.80327104 PAW double counting = 7426.31392482 -7328.70658882 entropy T*S EENTRO = 0.01164221 eigenvalues EBANDS = -673.85255724 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.16660772 eV energy without entropy = -132.17824993 energy(sigma->0) = -132.17048846 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.5175 2 -71.9084 3 -72.1223 4 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-0.013 -0.005 -0.052 0.001 -3.570 1.737 0.026 -0.182 0.031 0.001 0.034 -0.002 0.005 0.026 2.404 0.028 0.033 -0.440 -0.023 -0.001 0.194 -0.182 0.028 2.075 0.068 -0.024 -0.257 -0.043 -0.013 0.031 0.033 0.068 2.359 -0.001 -0.042 -0.428 -0.005 0.001 -0.440 -0.024 -0.001 0.089 0.006 0.001 -0.052 0.034 -0.023 -0.257 -0.042 0.006 0.037 0.012 0.001 -0.002 -0.001 -0.043 -0.428 0.001 0.012 0.085 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2099.53016 -0.83476 -7.76300 294.98156 -62.67247 52.16097 Hartree 2443.19334 718.79719 662.32322 172.69838 -50.77346 43.81750 E(xc) -232.17573 -232.94500 -232.53347 0.28405 0.00582 -0.08881 Local -5182.38877 -1377.47778 -1305.73230 -456.39385 117.35705 -96.45200 n-local 112.17276 110.12502 106.08618 0.68210 0.45991 3.15640 augment -20.25205 -20.20330 -21.29304 -0.10075 -0.03560 -0.02796 Kinetic 788.04661 804.20138 792.50059 -12.19494 -2.43656 -2.77997 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 13.5956117 7.1320429 -0.9425307 -0.0434521 1.9046961 -0.2138672 in kB 10.0845282 5.2901840 -0.6991210 -0.0322306 1.4128060 -0.1586357 external PRESSURE = 4.8918638 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.841E+02 0.450E+02 -.742E+01 -.829E+02 -.436E+02 0.228E+01 -.207E+01 -.250E+01 0.593E+01 -.875E-04 -.340E-04 0.860E-04 -.797E+02 -.190E+02 -.349E+02 0.780E+02 0.202E+02 0.329E+02 0.224E+01 -.107E+01 0.249E+01 0.206E-04 0.110E-03 0.887E-05 -.536E+01 0.635E+02 0.800E+02 0.114E+02 -.642E+02 -.719E+02 -.112E+02 0.259E+01 -.710E+01 -.275E-04 0.699E-04 0.917E-04 0.430E+02 -.722E+02 -.148E+03 -.445E+02 0.762E+02 0.146E+03 0.148E+01 -.573E+01 -.108E+01 0.128E-03 0.159E-03 -.655E-04 0.143E+03 0.228E+01 0.164E+02 -.146E+03 -.155E+01 -.171E+02 0.246E+01 -.129E+01 0.430E+00 -.203E-03 0.181E-04 -.915E-05 0.185E+01 0.150E+03 -.167E+02 -.125E+01 -.152E+03 0.168E+02 -.935E+00 0.183E+01 -.589E+00 -.365E-05 -.175E-03 0.243E-04 -.113E+03 -.137E+02 0.125E+03 0.110E+03 0.103E+02 -.128E+03 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----------------------------------------------------------------------------------- 4.71514 5.32996 6.17280 -0.906410 -1.095988 0.786645 10.83284 6.10574 6.60599 0.570309 0.185115 0.516410 8.77609 5.46264 5.01753 -5.193459 1.841286 1.034201 5.62157 6.68843 6.63816 -0.047323 -1.750723 -2.559190 2.98172 5.45362 5.93395 -0.445460 -0.560063 -0.309816 5.36605 3.70902 6.28756 -0.328290 -0.404958 -0.447766 10.29601 5.85872 4.98352 3.659158 1.940423 0.101295 12.36916 6.82750 6.94363 0.763257 0.335275 0.277489 9.91389 5.50539 7.93904 -0.726355 -0.353340 0.361006 6.40602 7.16280 5.31018 2.720763 0.639383 -4.758620 4.93158 7.81239 6.55327 -3.037167 3.386609 1.390705 6.58703 6.47486 7.58448 1.590884 -0.520010 2.068870 2.59425 6.87883 5.89262 0.007806 0.236491 0.028072 2.18640 4.74822 7.00970 0.224092 0.153402 -0.140900 2.59263 4.80578 4.62022 0.138162 0.134773 0.279648 6.28536 3.44291 5.13578 0.026066 0.000605 0.041399 4.21930 2.72980 6.17925 0.205564 0.209017 0.050879 6.10111 3.47281 7.54675 0.128598 0.039587 0.228583 6.47245 7.21505 4.27421 -0.649437 -0.299321 3.241683 10.62500 7.11124 4.25249 0.057255 0.159304 -0.124789 10.85840 4.74547 4.35913 1.399524 -1.560084 -0.922372 13.07288 7.11463 5.64895 -0.106350 -0.045491 0.040453 13.28240 5.93550 7.76161 -0.269740 0.104704 -0.180325 12.27329 8.13186 7.70358 -0.093227 -0.229912 -0.125190 8.64037 6.28052 8.17959 0.277463 -0.091354 -0.058019 10.72818 5.62813 9.18836 0.108852 0.037415 -0.061094 9.51546 4.05971 7.77868 0.114389 0.193534 0.016050 8.20666 4.78095 4.66527 -0.819760 -3.228840 -1.374503 8.01528 6.16313 5.11074 0.630835 0.543157 0.599198 ----------------------------------------------------------------------------------- total drift: -0.019935 0.007434 -0.004364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -132.1666077187 eV energy without entropy= -132.1782499296 energy(sigma->0) = -132.17048846 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.973 2.210 0.007 3.190 2 0.972 2.220 0.007 3.198 3 0.978 2.336 0.015 3.329 4 0.715 1.079 0.329 2.124 5 0.691 0.983 0.165 1.839 6 0.692 0.993 0.166 1.852 7 0.699 1.096 0.319 2.114 8 0.688 0.988 0.170 1.846 9 0.689 0.989 0.174 1.852 10 1.227 2.974 0.006 4.207 11 0.175 0.001 0.000 0.176 12 0.167 0.001 0.000 0.168 13 0.151 0.001 0.000 0.152 14 0.148 0.001 0.000 0.149 15 0.148 0.001 0.000 0.149 16 0.151 0.001 0.000 0.151 17 0.148 0.001 0.000 0.148 18 0.151 0.001 0.000 0.152 19 0.131 0.004 0.000 0.135 20 0.154 0.001 0.000 0.154 21 0.166 0.001 0.000 0.167 22 0.149 0.001 0.000 0.150 23 0.148 0.001 0.000 0.148 24 0.148 0.001 0.000 0.149 25 0.149 0.001 0.000 0.150 26 0.150 0.001 0.000 0.151 27 0.149 0.001 0.000 0.149 28 0.177 0.005 0.000 0.183 29 0.153 0.004 0.000 0.158 -------------------------------------------------- tot 11.24 15.89 1.36 28.49 total amount of memory used by VASP MPI-rank0 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 24.000 User time (sec): 22.637 System time (sec): 1.363 Elapsed time (sec): 24.121 Maximum memory used (kb): 1204940. Average memory used (kb): N/A Minor page faults: 164724 Major page faults: 0 Voluntary context switches: 352