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 2024.09.20 01:41:15 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 = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 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 F 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 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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.302 0.745 0.543- 6 1.58 5 1.58 4 1.58 3 1.73 2 0.296 0.424 0.534- 7 1.59 8 1.59 10 1.59 3 1.73 3 0.362 0.583 0.529- 9 1.45 1 1.73 2 1.73 4 0.319 0.820 0.405- 1 1.58 5 0.386 0.823 0.652- 1 1.58 6 0.150 0.739 0.584- 1 1.58 7 0.160 0.455 0.609- 2 1.59 8 0.376 0.318 0.621- 2 1.59 9 0.499 0.607 0.488- 3 1.45 10 0.256 0.355 0.397- 2 1.59 11 0.508 0.372 0.398- 12 1.43 12 0.610 0.331 0.488- 11 1.43 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.302486960 0.744721920 0.543015380 0.295757840 0.423552210 0.534331350 0.361931560 0.583281670 0.529109410 0.318998450 0.820091230 0.404937300 0.386107260 0.823467350 0.651561050 0.150268750 0.739300020 0.584063790 0.159717360 0.455433270 0.609472910 0.376302450 0.317844180 0.621023040 0.498622420 0.607054230 0.487553390 0.255913330 0.354651490 0.396540560 0.507828150 0.372168940 0.397850800 0.610469230 0.331185280 0.487811750 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 2 1 9 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*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 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= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 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 7 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.30248696 0.74472192 0.54301538 0.29575784 0.42355221 0.53433135 0.36193156 0.58328167 0.52910941 0.31899845 0.82009123 0.40493730 0.38610726 0.82346735 0.65156105 0.15026875 0.73930002 0.58406379 0.15971736 0.45543327 0.60947291 0.37630245 0.31784418 0.62102304 0.49862242 0.60705423 0.48755339 0.25591333 0.35465149 0.39654056 0.50782815 0.37216894 0.39785080 0.61046923 0.33118528 0.48781175 position of ions in cartesian coordinates (Angst): 3.02486960 7.44721920 5.43015380 2.95757840 4.23552210 5.34331350 3.61931560 5.83281670 5.29109410 3.18998450 8.20091230 4.04937300 3.86107260 8.23467350 6.51561050 1.50268750 7.39300020 5.84063790 1.59717360 4.55433270 6.09472910 3.76302450 3.17844180 6.21023040 4.98622420 6.07054230 4.87553390 2.55913330 3.54651490 3.96540560 5.07828150 3.72168940 3.97850800 6.10469230 3.31185280 4.87811750 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2269 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.8052370E+03 (-0.2580486E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7326.82695628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.63627064 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00388669 eigenvalues EBANDS = -442.58334775 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 805.23695678 eV energy without entropy = 805.24084346 energy(sigma->0) = 805.23825234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6968507E+03 (-0.6802844E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7326.82695628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.63627064 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00192013 eigenvalues EBANDS = -1139.43602748 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.38624361 eV energy without entropy = 108.38816373 energy(sigma->0) = 108.38688365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1681121E+03 (-0.1674076E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7326.82695628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.63627064 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144949 eigenvalues EBANDS = -1307.55148738 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72584668 eV energy without entropy = -59.72729617 energy(sigma->0) = -59.72632984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5117045E+01 (-0.5102303E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7326.82695628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.63627064 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01613312 eigenvalues EBANDS = -1312.68321557 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.84289124 eV energy without entropy = -64.85902436 energy(sigma->0) = -64.84826894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.5905046E-01 (-0.5893244E-01) number of electron 76.0000106 magnetization augmentation part 11.8832118 magnetization Broyden mixing: rms(total) = 0.20662E+01 rms(broyden)= 0.20577E+01 rms(prec ) = 0.23543E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7326.82695628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.63627064 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01613379 eigenvalues EBANDS = -1312.74226671 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.90194170 eV energy without entropy = -64.91807549 energy(sigma->0) = -64.90731963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5165863E+01 (-0.1777007E+01) number of electron 76.0000109 magnetization augmentation part 11.2033866 magnetization Broyden mixing: rms(total) = 0.10833E+01 rms(broyden)= 0.10825E+01 rms(prec ) = 0.11455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 1.3614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7413.20706959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48480233 PAW double counting = 6525.88000087 -6539.99172739 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1224.84719299 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73607846 eV energy without entropy = -59.74767478 energy(sigma->0) = -59.73994390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.2727182E+00 (-0.1295552E+00) number of electron 76.0000110 magnetization augmentation part 11.1540308 magnetization Broyden mixing: rms(total) = 0.42358E+00 rms(broyden)= 0.42351E+00 rms(prec ) = 0.45776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 1.1060 1.7696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7428.32681600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57790631 PAW double counting = 8031.73334930 -8044.81331951 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1211.57958870 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46336029 eV energy without entropy = -59.47495662 energy(sigma->0) = -59.46722573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2134321E-01 (-0.1818878E-01) number of electron 76.0000109 magnetization augmentation part 11.1608568 magnetization Broyden mixing: rms(total) = 0.12495E+00 rms(broyden)= 0.12492E+00 rms(prec ) = 0.14184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 2.3011 1.1228 1.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7434.76234248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02367853 PAW double counting = 8865.63563541 -8878.07606790 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1206.20802897 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44201708 eV energy without entropy = -59.45361341 energy(sigma->0) = -59.44588252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) :-0.4652570E-02 (-0.2486959E-02) number of electron 76.0000110 magnetization augmentation part 11.1583567 magnetization Broyden mixing: rms(total) = 0.36032E-01 rms(broyden)= 0.35958E-01 rms(prec ) = 0.43764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 2.3828 1.4597 1.0049 0.9175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7439.18592010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29614943 PAW double counting = 9140.41908189 -9152.64192724 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.27916203 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44666965 eV energy without entropy = -59.45826605 energy(sigma->0) = -59.45053512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1844435E-02 (-0.6015945E-03) number of electron 76.0000110 magnetization augmentation part 11.1567237 magnetization Broyden mixing: rms(total) = 0.18001E-01 rms(broyden)= 0.17996E-01 rms(prec ) = 0.24118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.4090 1.7648 1.0135 1.0135 0.9758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7440.41005825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34735130 PAW double counting = 9136.74504165 -9148.93982033 entropy T*S EENTRO = 0.01159652 eigenvalues EBANDS = -1201.13613697 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44851408 eV energy without entropy = -59.46011061 energy(sigma->0) = -59.45237959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1484972E-02 (-0.1402708E-03) number of electron 76.0000110 magnetization augmentation part 11.1577754 magnetization Broyden mixing: rms(total) = 0.68100E-02 rms(broyden)= 0.68004E-02 rms(prec ) = 0.12576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 2.3893 2.1386 1.1534 1.0029 1.0048 1.0048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7441.04711810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35917330 PAW double counting = 9118.49837677 -9130.68222210 entropy T*S EENTRO = 0.01159671 eigenvalues EBANDS = -1200.52331763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44999906 eV energy without entropy = -59.46159577 energy(sigma->0) = -59.45386463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1385940E-02 (-0.2746239E-04) number of electron 76.0000110 magnetization augmentation part 11.1573750 magnetization Broyden mixing: rms(total) = 0.29519E-02 rms(broyden)= 0.29494E-02 rms(prec ) = 0.76864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5333 2.7820 2.4637 1.4833 1.0979 0.9633 0.9715 0.9715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7441.67206627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37490721 PAW double counting = 9108.77737160 -9120.96227425 entropy T*S EENTRO = 0.01159706 eigenvalues EBANDS = -1199.91443234 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45138500 eV energy without entropy = -59.46298206 energy(sigma->0) = -59.45525068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1457460E-02 (-0.2061097E-04) number of electron 76.0000110 magnetization augmentation part 11.1571579 magnetization Broyden mixing: rms(total) = 0.22973E-02 rms(broyden)= 0.22966E-02 rms(prec ) = 0.47171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5152 2.8679 2.3946 1.8282 0.9875 0.9875 1.1552 0.9639 0.9368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7442.27375134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38543565 PAW double counting = 9102.12693922 -9114.31196621 entropy T*S EENTRO = 0.01159752 eigenvalues EBANDS = -1199.32460929 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45284246 eV energy without entropy = -59.46443998 energy(sigma->0) = -59.45670830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.8520739E-03 (-0.1105646E-04) number of electron 76.0000110 magnetization augmentation part 11.1571115 magnetization Broyden mixing: rms(total) = 0.13182E-02 rms(broyden)= 0.13174E-02 rms(prec ) = 0.29599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5564 3.1017 2.3502 2.3502 1.2943 0.9700 0.9700 1.0409 1.0409 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7442.55950843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38783086 PAW double counting = 9106.07863271 -9118.26239148 entropy T*S EENTRO = 0.01159783 eigenvalues EBANDS = -1199.04336800 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45369453 eV energy without entropy = -59.46529236 energy(sigma->0) = -59.45756047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5617319E-03 (-0.5328036E-05) number of electron 76.0000110 magnetization augmentation part 11.1571707 magnetization Broyden mixing: rms(total) = 0.75605E-03 rms(broyden)= 0.75423E-03 rms(prec ) = 0.15380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7119 4.4818 2.6606 2.3359 1.6856 0.9625 0.9625 1.1117 1.0339 1.0339 0.8506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7442.81554971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38894477 PAW double counting = 9108.49635351 -9120.67920764 entropy T*S EENTRO = 0.01159810 eigenvalues EBANDS = -1198.78990728 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45425626 eV energy without entropy = -59.46585436 energy(sigma->0) = -59.45812230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1834546E-03 (-0.1493835E-05) number of electron 76.0000110 magnetization augmentation part 11.1571810 magnetization Broyden mixing: rms(total) = 0.45725E-03 rms(broyden)= 0.45706E-03 rms(prec ) = 0.95086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7313 4.9257 2.7877 2.3877 1.8551 0.9626 0.9626 1.1912 1.0541 1.0541 0.8525 1.0108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7442.91851587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38903998 PAW double counting = 9108.14897005 -9120.33211639 entropy T*S EENTRO = 0.01159820 eigenvalues EBANDS = -1198.68692768 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45443972 eV energy without entropy = -59.46603792 energy(sigma->0) = -59.45830579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1666707E-03 (-0.1095827E-05) number of electron 76.0000110 magnetization augmentation part 11.1571458 magnetization Broyden mixing: rms(total) = 0.28961E-03 rms(broyden)= 0.28928E-03 rms(prec ) = 0.53818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8657 6.0859 2.8198 2.4151 2.4151 1.6161 0.9577 0.9577 1.2182 1.0225 1.0225 0.8769 0.9810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7442.95826334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38906798 PAW double counting = 9108.36316783 -9120.54675111 entropy T*S EENTRO = 0.01159821 eigenvalues EBANDS = -1198.64693795 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45460639 eV energy without entropy = -59.46620460 energy(sigma->0) = -59.45847246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.8282979E-04 (-0.5192555E-06) number of electron 76.0000110 magnetization augmentation part 11.1571429 magnetization Broyden mixing: rms(total) = 0.15846E-03 rms(broyden)= 0.15837E-03 rms(prec ) = 0.28129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9769 6.9344 3.3940 2.7757 2.4916 1.7212 1.2825 1.2825 0.9618 0.9618 1.0482 1.0482 0.8654 0.9321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7442.97593563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38908367 PAW double counting = 9107.89455316 -9120.07830835 entropy T*S EENTRO = 0.01159821 eigenvalues EBANDS = -1198.62919226 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45468922 eV energy without entropy = -59.46628742 energy(sigma->0) = -59.45855529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4122483E-04 (-0.2835258E-06) number of electron 76.0000110 magnetization augmentation part 11.1571539 magnetization Broyden mixing: rms(total) = 0.10654E-03 rms(broyden)= 0.10648E-03 rms(prec ) = 0.14348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9656 7.2148 3.7162 2.6199 2.3103 2.0574 1.3355 1.3355 0.9630 0.9630 1.0829 1.0829 1.0521 0.8929 0.8929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7442.97975072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38891493 PAW double counting = 9107.69849224 -9119.88213311 entropy T*S EENTRO = 0.01159820 eigenvalues EBANDS = -1198.62536397 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45473044 eV energy without entropy = -59.46632864 energy(sigma->0) = -59.45859651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1004626E-04 (-0.7400002E-07) number of electron 76.0000110 magnetization augmentation part 11.1571489 magnetization Broyden mixing: rms(total) = 0.47393E-04 rms(broyden)= 0.47359E-04 rms(prec ) = 0.80043E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0577 7.7368 4.3264 2.7887 2.3559 2.3559 1.6223 1.6223 1.2802 0.9615 0.9615 1.0723 1.0723 0.9360 0.8870 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7442.98127876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38893965 PAW double counting = 9107.99061160 -9120.17416611 entropy T*S EENTRO = 0.01159819 eigenvalues EBANDS = -1198.62395705 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45474049 eV energy without entropy = -59.46633868 energy(sigma->0) = -59.45860655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8373811E-05 (-0.6506413E-07) number of electron 76.0000110 magnetization augmentation part 11.1571489 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1826.20100820 -Hartree energ DENC = -7442.98261868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38894896 PAW double counting = 9107.97504008 -9120.15857466 entropy T*S EENTRO = 0.01159820 eigenvalues EBANDS = -1198.62265474 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45474886 eV energy without entropy = -59.46634706 energy(sigma->0) = -59.45861493 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.6000 2 -95.7111 3 -75.1330 4 -85.6033 5 -85.6106 6 -85.7657 7 -85.5889 8 -85.6524 9 -86.1771 10 -85.6898 11 -87.8583 12 -87.5577 E-fermi : -6.4465 XC(G=0): -2.1801 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.5066 2.00000 2 -30.6019 2.00000 3 -30.3129 2.00000 4 -30.2798 2.00000 5 -29.7004 2.00000 6 -29.6294 2.00000 7 -29.5755 2.00000 8 -29.5725 2.00000 9 -27.3975 2.00000 10 -20.6729 2.00000 11 -15.0835 2.00000 12 -14.6802 2.00000 13 -13.8933 2.00000 14 -13.0007 2.00000 15 -12.7885 2.00000 16 -12.5042 2.00000 17 -12.1996 2.00000 18 -12.0750 2.00000 19 -11.9521 2.00000 20 -11.9242 2.00000 21 -11.7546 2.00000 22 -10.9277 2.00000 23 -10.7102 2.00000 24 -10.6024 2.00000 25 -10.5816 2.00000 26 -10.5392 2.00000 27 -10.4972 2.00000 28 -10.3962 2.00000 29 -10.0782 2.00000 30 -9.9434 2.00000 31 -9.8055 2.00000 32 -9.7226 2.00000 33 -9.5179 2.00000 34 -9.4935 2.00000 35 -9.0733 2.00000 36 -8.9917 2.00000 37 -8.6738 2.00000 38 -6.6142 1.99854 39 -5.6999 -0.00000 40 -2.3584 -0.00000 41 -0.5856 0.00000 42 0.8909 0.00000 43 0.9984 0.00000 44 1.3787 0.00000 45 1.4817 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.5078 2.00000 2 -30.6033 2.00000 3 -30.3142 2.00000 4 -30.2811 2.00000 5 -29.7018 2.00000 6 -29.6306 2.00000 7 -29.5768 2.00000 8 -29.5737 2.00000 9 -27.3991 2.00000 10 -20.6732 2.00000 11 -15.0844 2.00000 12 -14.6809 2.00000 13 -13.8942 2.00000 14 -13.0015 2.00000 15 -12.7896 2.00000 16 -12.5050 2.00000 17 -12.2007 2.00000 18 -12.0757 2.00000 19 -11.9533 2.00000 20 -11.9249 2.00000 21 -11.7558 2.00000 22 -10.9291 2.00000 23 -10.7116 2.00000 24 -10.6039 2.00000 25 -10.5831 2.00000 26 -10.5404 2.00000 27 -10.4989 2.00000 28 -10.3973 2.00000 29 -10.0799 2.00000 30 -9.9447 2.00000 31 -9.8068 2.00000 32 -9.7242 2.00000 33 -9.5193 2.00000 34 -9.4950 2.00000 35 -9.0756 2.00000 36 -8.9941 2.00000 37 -8.6757 2.00000 38 -6.6155 2.00135 39 -5.7044 -0.00000 40 -2.3666 -0.00000 41 -0.5190 0.00000 42 0.7288 0.00000 43 0.9628 0.00000 44 1.3643 0.00000 45 1.5215 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.5078 2.00000 2 -30.6034 2.00000 3 -30.3139 2.00000 4 -30.2808 2.00000 5 -29.7018 2.00000 6 -29.6307 2.00000 7 -29.5767 2.00000 8 -29.5742 2.00000 9 -27.3992 2.00000 10 -20.6731 2.00000 11 -15.0846 2.00000 12 -14.6812 2.00000 13 -13.8938 2.00000 14 -13.0012 2.00000 15 -12.7895 2.00000 16 -12.5051 2.00000 17 -12.2009 2.00000 18 -12.0739 2.00000 19 -11.9536 2.00000 20 -11.9271 2.00000 21 -11.7557 2.00000 22 -10.9292 2.00000 23 -10.7081 2.00000 24 -10.6028 2.00000 25 -10.5796 2.00000 26 -10.5408 2.00000 27 -10.5045 2.00000 28 -10.3980 2.00000 29 -10.0807 2.00000 30 -9.9455 2.00000 31 -9.8061 2.00000 32 -9.7247 2.00000 33 -9.5190 2.00000 34 -9.4958 2.00000 35 -9.0757 2.00000 36 -8.9944 2.00000 37 -8.6759 2.00000 38 -6.6152 2.00082 39 -5.7037 -0.00000 40 -2.3604 -0.00000 41 -0.3615 0.00000 42 0.1790 0.00000 43 1.1529 0.00000 44 1.5786 0.00000 45 1.6908 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -33.5079 2.00000 2 -30.6034 2.00000 3 -30.3146 2.00000 4 -30.2808 2.00000 5 -29.7016 2.00000 6 -29.6304 2.00000 7 -29.5770 2.00000 8 -29.5738 2.00000 9 -27.3991 2.00000 10 -20.6731 2.00000 11 -15.0844 2.00000 12 -14.6808 2.00000 13 -13.8939 2.00000 14 -13.0016 2.00000 15 -12.7896 2.00000 16 -12.5049 2.00000 17 -12.2005 2.00000 18 -12.0759 2.00000 19 -11.9534 2.00000 20 -11.9251 2.00000 21 -11.7558 2.00000 22 -10.9292 2.00000 23 -10.7117 2.00000 24 -10.6035 2.00000 25 -10.5829 2.00000 26 -10.5408 2.00000 27 -10.4987 2.00000 28 -10.3979 2.00000 29 -10.0796 2.00000 30 -9.9452 2.00000 31 -9.8066 2.00000 32 -9.7243 2.00000 33 -9.5191 2.00000 34 -9.4955 2.00000 35 -9.0752 2.00000 36 -8.9940 2.00000 37 -8.6758 2.00000 38 -6.6154 2.00131 39 -5.7043 -0.00000 40 -2.3614 -0.00000 41 -0.5157 0.00000 42 0.7053 0.00000 43 0.9589 0.00000 44 1.2171 0.00000 45 1.6194 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -33.5079 2.00000 2 -30.6034 2.00000 3 -30.3140 2.00000 4 -30.2808 2.00000 5 -29.7018 2.00000 6 -29.6306 2.00000 7 -29.5766 2.00000 8 -29.5738 2.00000 9 -27.3990 2.00000 10 -20.6731 2.00000 11 -15.0843 2.00000 12 -14.6811 2.00000 13 -13.8936 2.00000 14 -13.0013 2.00000 15 -12.7898 2.00000 16 -12.5052 2.00000 17 -12.2006 2.00000 18 -12.0738 2.00000 19 -11.9536 2.00000 20 -11.9271 2.00000 21 -11.7555 2.00000 22 -10.9292 2.00000 23 -10.7082 2.00000 24 -10.6032 2.00000 25 -10.5796 2.00000 26 -10.5405 2.00000 27 -10.5044 2.00000 28 -10.3981 2.00000 29 -10.0804 2.00000 30 -9.9454 2.00000 31 -9.8059 2.00000 32 -9.7241 2.00000 33 -9.5194 2.00000 34 -9.4954 2.00000 35 -9.0756 2.00000 36 -8.9938 2.00000 37 -8.6759 2.00000 38 -6.6148 1.99996 39 -5.7039 -0.00000 40 -2.3655 -0.00000 41 -0.3065 0.00000 42 0.2949 0.00000 43 1.0025 0.00000 44 1.1637 0.00000 45 1.4735 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -33.5078 2.00000 2 -30.6032 2.00000 3 -30.3141 2.00000 4 -30.2809 2.00000 5 -29.7019 2.00000 6 -29.6305 2.00000 7 -29.5767 2.00000 8 -29.5737 2.00000 9 -27.3990 2.00000 10 -20.6731 2.00000 11 -15.0843 2.00000 12 -14.6812 2.00000 13 -13.8936 2.00000 14 -13.0013 2.00000 15 -12.7895 2.00000 16 -12.5049 2.00000 17 -12.2006 2.00000 18 -12.0738 2.00000 19 -11.9535 2.00000 20 -11.9270 2.00000 21 -11.7556 2.00000 22 -10.9291 2.00000 23 -10.7082 2.00000 24 -10.6032 2.00000 25 -10.5796 2.00000 26 -10.5409 2.00000 27 -10.5045 2.00000 28 -10.3980 2.00000 29 -10.0805 2.00000 30 -9.9456 2.00000 31 -9.8059 2.00000 32 -9.7247 2.00000 33 -9.5191 2.00000 34 -9.4954 2.00000 35 -9.0756 2.00000 36 -8.9942 2.00000 37 -8.6755 2.00000 38 -6.6147 1.99971 39 -5.7042 -0.00000 40 -2.3607 -0.00000 41 -0.2993 0.00000 42 0.2812 0.00000 43 0.9600 0.00000 44 1.1427 0.00000 45 1.3785 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -33.5078 2.00000 2 -30.6033 2.00000 3 -30.3144 2.00000 4 -30.2806 2.00000 5 -29.7017 2.00000 6 -29.6306 2.00000 7 -29.5768 2.00000 8 -29.5736 2.00000 9 -27.3991 2.00000 10 -20.6731 2.00000 11 -15.0846 2.00000 12 -14.6808 2.00000 13 -13.8940 2.00000 14 -13.0016 2.00000 15 -12.7895 2.00000 16 -12.5049 2.00000 17 -12.2005 2.00000 18 -12.0758 2.00000 19 -11.9533 2.00000 20 -11.9249 2.00000 21 -11.7559 2.00000 22 -10.9290 2.00000 23 -10.7117 2.00000 24 -10.6036 2.00000 25 -10.5827 2.00000 26 -10.5408 2.00000 27 -10.4987 2.00000 28 -10.3973 2.00000 29 -10.0795 2.00000 30 -9.9452 2.00000 31 -9.8066 2.00000 32 -9.7242 2.00000 33 -9.5195 2.00000 34 -9.4950 2.00000 35 -9.0751 2.00000 36 -8.9937 2.00000 37 -8.6763 2.00000 38 -6.6155 2.00154 39 -5.7041 -0.00000 40 -2.3662 -0.00000 41 -0.4586 0.00000 42 0.8824 0.00000 43 0.9451 0.00000 44 1.0255 0.00000 45 1.3198 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -33.5071 2.00000 2 -30.6026 2.00000 3 -30.3131 2.00000 4 -30.2796 2.00000 5 -29.7008 2.00000 6 -29.6295 2.00000 7 -29.5756 2.00000 8 -29.5727 2.00000 9 -27.3975 2.00000 10 -20.6729 2.00000 11 -15.0835 2.00000 12 -14.6806 2.00000 13 -13.8932 2.00000 14 -13.0006 2.00000 15 -12.7889 2.00000 16 -12.5045 2.00000 17 -12.2000 2.00000 18 -12.0730 2.00000 19 -11.9525 2.00000 20 -11.9263 2.00000 21 -11.7548 2.00000 22 -10.9283 2.00000 23 -10.7072 2.00000 24 -10.6022 2.00000 25 -10.5788 2.00000 26 -10.5399 2.00000 27 -10.5034 2.00000 28 -10.3973 2.00000 29 -10.0795 2.00000 30 -9.9445 2.00000 31 -9.8048 2.00000 32 -9.7232 2.00000 33 -9.5176 2.00000 34 -9.4940 2.00000 35 -9.0733 2.00000 36 -8.9920 2.00000 37 -8.6742 2.00000 38 -6.6134 1.99679 39 -5.7014 -0.00000 40 -2.3634 -0.00000 41 -0.2529 0.00000 42 0.3825 0.00000 43 1.1112 0.00000 44 1.2160 0.00000 45 1.3143 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.837 27.685 0.006 0.000 -0.001 0.011 0.001 -0.001 27.685 38.643 0.008 0.001 -0.001 0.015 0.001 -0.002 0.006 0.008 4.376 -0.000 0.001 8.166 -0.000 0.001 0.000 0.001 -0.000 4.378 -0.001 -0.000 8.170 -0.001 -0.001 -0.001 0.001 -0.001 4.380 0.001 -0.001 8.173 0.011 0.015 8.166 -0.000 0.001 15.247 -0.001 0.003 0.001 0.001 -0.000 8.170 -0.001 -0.001 15.254 -0.002 -0.001 -0.002 0.001 -0.001 8.173 0.003 -0.002 15.260 total augmentation occupancy for first ion, spin component: 1 13.301 -7.185 0.975 0.099 -0.402 -0.454 -0.045 0.185 -7.185 4.082 -0.722 -0.072 0.285 0.319 0.031 -0.126 0.975 -0.722 5.668 -0.082 0.401 -1.818 0.041 -0.190 0.099 -0.072 -0.082 6.341 0.011 0.041 -2.173 -0.002 -0.402 0.285 0.401 0.011 6.346 -0.190 -0.002 -2.181 -0.454 0.319 -1.818 0.041 -0.190 0.607 -0.019 0.087 -0.045 0.031 0.041 -2.173 -0.002 -0.019 0.780 0.001 0.185 -0.126 -0.190 -0.002 -2.181 0.087 0.001 0.782 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 985.75101 2081.32290 -1240.87792 -362.45804 113.02329 -333.95033 Hartree 2682.75459 3948.70334 811.52453 -284.47780 117.36576 -311.44121 E(xc) -407.64604 -408.51921 -408.44680 -0.05639 -0.04362 -0.10985 Local -4716.86769 -7154.92781 -669.06297 637.02250 -242.85456 661.74163 n-local -301.40672 -307.60351 -309.57639 -1.23539 -1.88316 3.31978 augment 144.80335 156.63867 150.69055 1.91953 2.47804 -4.34668 Kinetic 1583.68478 1653.10307 1635.22308 8.33899 12.10094 -15.57276 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.8480841 -11.2039200 -10.4472772 -0.9465917 0.1866813 -0.3594123 in kB -14.1761997 -17.9506666 -16.7383908 -1.5166078 0.2990965 -0.5758422 external PRESSURE = -16.2884190 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.295E+02 -.573E+02 -.142E+02 -.296E+02 0.559E+02 0.141E+02 0.105E+00 0.131E+01 0.862E-01 -.714E-04 0.544E-04 0.382E-04 0.434E+02 0.232E+02 -.154E+02 -.455E+02 -.220E+02 0.171E+02 0.192E+01 -.133E+01 -.143E+01 -.317E-04 -.218E-04 0.929E-04 0.618E+02 -.136E+02 -.503E+02 -.738E+02 0.114E+02 0.576E+02 0.121E+02 0.219E+01 -.734E+01 0.170E-03 0.153E-04 -.339E-04 0.163E+02 -.239E+03 0.343E+03 -.109E+02 0.263E+03 -.386E+03 -.544E+01 -.236E+02 0.436E+02 -.199E-04 0.385E-04 0.159E-04 -.161E+03 -.237E+03 -.305E+03 0.188E+03 0.262E+03 0.340E+03 -.267E+02 -.248E+02 -.344E+02 0.525E-04 -.307E-04 0.479E-04 0.384E+03 -.127E+03 -.112E+03 -.432E+03 0.126E+03 0.126E+03 0.487E+02 0.172E+01 -.133E+02 -.181E-03 -.108E-04 0.299E-04 0.373E+03 0.608E+02 -.217E+03 -.415E+03 -.515E+02 0.241E+03 0.423E+02 -.927E+01 -.235E+02 -.283E-03 0.331E-04 0.184E-03 -.641E+02 0.279E+03 -.327E+03 0.887E+02 -.312E+03 0.354E+03 -.247E+02 0.334E+02 -.275E+02 0.138E-03 -.392E-04 -.418E-04 -.420E+03 -.155E+03 0.932E+02 0.461E+03 0.161E+03 -.105E+03 -.418E+02 -.582E+01 0.123E+02 0.493E-03 -.595E-04 -.177E-04 0.229E+03 0.195E+03 0.346E+03 -.242E+03 -.216E+03 -.388E+03 0.130E+02 0.217E+02 0.420E+02 0.248E-04 -.257E-04 -.629E-04 -.579E+02 0.706E+02 0.402E+03 0.356E+02 -.618E+02 -.428E+03 0.226E+02 -.904E+01 0.262E+02 0.237E-03 -.493E-04 0.538E-04 -.449E+03 0.204E+03 -.136E+03 0.476E+03 -.214E+03 0.159E+03 -.267E+02 0.110E+02 -.235E+02 0.312E-04 0.167E-03 -.166E-04 ----------------------------------------------------------------------------------------------- -.153E+02 0.263E+01 0.668E+01 0.568E-13 0.114E-12 0.000E+00 0.153E+02 -.262E+01 -.670E+01 0.559E-03 0.709E-04 0.290E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.02487 7.44722 5.43015 0.070049 -0.124157 -0.019784 2.95758 4.23552 5.34331 -0.163404 -0.064269 0.226807 3.61932 5.83282 5.29109 0.064082 0.051080 -0.038973 3.18998 8.20091 4.04937 -0.028085 0.133931 -0.107117 3.86107 8.23467 6.51561 0.031955 0.126988 0.115707 1.50269 7.39300 5.84064 -0.193564 0.044666 0.042704 1.59717 4.55433 6.09473 -0.227328 -0.002083 0.066453 3.76302 3.17844 6.21023 -0.024452 0.156713 0.020797 4.98622 6.07054 4.87553 -0.042695 -0.160434 0.057097 2.55913 3.54651 3.96541 0.051874 0.140618 -0.052727 5.07828 3.72169 3.97851 0.255209 -0.314592 -0.234482 6.10469 3.31185 4.87812 0.206359 0.011539 -0.076483 ----------------------------------------------------------------------------------- total drift: 0.009744 0.011968 -0.016988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4547488628 eV energy without entropy= -59.4663470583 energy(sigma->0) = -59.45861493 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.627 0.964 0.519 2.110 2 0.622 0.948 0.504 2.074 3 0.978 2.093 0.020 3.091 4 1.475 3.751 0.006 5.232 5 1.475 3.751 0.006 5.232 6 1.475 3.751 0.006 5.233 7 1.475 3.752 0.006 5.233 8 1.475 3.750 0.006 5.231 9 1.492 3.640 0.010 5.142 10 1.475 3.747 0.006 5.229 11 1.510 3.546 0.011 5.066 12 1.512 3.532 0.010 5.054 -------------------------------------------------- tot 15.59 37.23 1.11 53.93 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 176.303 User time (sec): 175.427 System time (sec): 0.876 Elapsed time (sec): 176.456 Maximum memory used (kb): 909772. Average memory used (kb): N/A Minor page faults: 176313 Major page faults: 0 Voluntary context switches: 2430