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 01:34:09 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 0.303 0.745 0.543- 6 1.58 5 1.58 4 1.58 3 1.72 2 0.296 0.423 0.535- 8 1.58 7 1.58 10 1.60 3 1.74 3 0.362 0.584 0.529- 9 1.44 1 1.72 2 1.74 4 0.319 0.821 0.405- 1 1.58 5 0.386 0.824 0.651- 1 1.58 6 0.150 0.739 0.584- 1 1.58 7 0.160 0.455 0.609- 2 1.58 8 0.375 0.317 0.621- 2 1.58 9 0.498 0.607 0.487- 3 1.44 10 0.257 0.354 0.397- 2 1.60 11 0.508 0.373 0.398- 12 1.42 12 0.610 0.331 0.488- 11 1.42 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) 0.302563750 0.744850460 0.543091420 0.295846710 0.422551870 0.535185320 0.361777760 0.583645750 0.529336350 0.319130310 0.820782390 0.405332080 0.386351230 0.824039980 0.651206320 0.150330030 0.739250000 0.584118060 0.159758470 0.455223940 0.609322990 0.375313570 0.316952850 0.621350360 0.497695120 0.607329820 0.486645170 0.257141000 0.353743950 0.396584590 0.508298580 0.372993050 0.397572800 0.610197200 0.331387740 0.487525260 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) 0.30256375 0.74485046 0.54309142 0.29584671 0.42255187 0.53518532 0.36177776 0.58364575 0.52933635 0.31913031 0.82078239 0.40533208 0.38635123 0.82403998 0.65120632 0.15033003 0.73925000 0.58411806 0.15975847 0.45522394 0.60932299 0.37531357 0.31695285 0.62135036 0.49769512 0.60732982 0.48664517 0.25714100 0.35374395 0.39658459 0.50829858 0.37299305 0.39757280 0.61019720 0.33138774 0.48752526 position of ions in cartesian coordinates (Angst): 3.02563750 7.44850460 5.43091420 2.95846710 4.22551870 5.35185320 3.61777760 5.83645750 5.29336350 3.19130310 8.20782390 4.05332080 3.86351230 8.24039980 6.51206320 1.50330030 7.39250000 5.84118060 1.59758470 4.55223940 6.09322990 3.75313570 3.16952850 6.21350360 4.97695120 6.07329820 4.86645170 2.57141000 3.53743950 3.96584590 5.08298580 3.72993050 3.97572800 6.10197200 3.31387740 4.87525260 -------------------------------------------------------------------------------------------------------- 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 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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 2266 Maximum index for augmentation-charges 4067 (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) : 0.8053865E+03 (-0.2580706E+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 = 1827.48425376 -Hartree energ DENC = -7327.70335550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66011327 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00464254 eigenvalues EBANDS = -442.86372813 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 805.38650951 eV energy without entropy = 805.39115205 energy(sigma->0) = 805.38805702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6968728E+03 (-0.6802872E+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 = 1827.48425376 -Hartree energ DENC = -7327.70335550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66011327 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00067536 eigenvalues EBANDS = -1139.74047723 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.51372759 eV energy without entropy = 108.51440295 energy(sigma->0) = 108.51395271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1682069E+03 (-0.1675464E+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 = 1827.48425376 -Hartree energ DENC = -7327.70335550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66011327 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144950 eigenvalues EBANDS = -1307.94949531 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69316563 eV energy without entropy = -59.69461513 energy(sigma->0) = -59.69364879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5141695E+01 (-0.5127338E+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 = 1827.48425376 -Hartree energ DENC = -7327.70335550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66011327 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01472352 eigenvalues EBANDS = -1313.10446416 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.83486046 eV energy without entropy = -64.84958398 energy(sigma->0) = -64.83976830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.5886980E-01 (-0.5875147E-01) number of electron 76.0000001 magnetization augmentation part 11.8867483 magnetization Broyden mixing: rms(total) = 0.20678E+01 rms(broyden)= 0.20595E+01 rms(prec ) = 0.23560E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7327.70335550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66011327 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01472228 eigenvalues EBANDS = -1313.16333271 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.89373026 eV energy without entropy = -64.90845253 energy(sigma->0) = -64.89863768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5166197E+01 (-0.1778252E+01) number of electron 76.0000004 magnetization augmentation part 11.2068032 magnetization Broyden mixing: rms(total) = 0.10837E+01 rms(broyden)= 0.10830E+01 rms(prec ) = 0.11457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 1.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7414.24990721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51662705 PAW double counting = 6528.87483698 -6542.99512900 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1225.10231515 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72753345 eV energy without entropy = -59.73912979 energy(sigma->0) = -59.73139890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.2702289E+00 (-0.1286550E+00) number of electron 76.0000005 magnetization augmentation part 11.1563564 magnetization Broyden mixing: rms(total) = 0.42319E+00 rms(broyden)= 0.42313E+00 rms(prec ) = 0.45728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 1.1086 1.7687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7429.51766195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61825112 PAW double counting = 8039.96320753 -8053.05626082 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1211.69319435 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45730459 eV energy without entropy = -59.46890092 energy(sigma->0) = -59.46117003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2090673E-01 (-0.1792193E-01) number of electron 76.0000005 magnetization augmentation part 11.1638256 magnetization Broyden mixing: rms(total) = 0.12427E+00 rms(broyden)= 0.12424E+00 rms(prec ) = 0.14116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5174 2.3066 1.1228 1.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7435.89782072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06011796 PAW double counting = 8874.67522752 -8887.12469021 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1206.37758628 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.43639786 eV energy without entropy = -59.44799419 energy(sigma->0) = -59.44026331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.4760065E-02 (-0.2479412E-02) number of electron 76.0000005 magnetization augmentation part 11.1610490 magnetization Broyden mixing: rms(total) = 0.35308E-01 rms(broyden)= 0.35237E-01 rms(prec ) = 0.43111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 2.3867 1.4567 1.0035 0.9237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7440.37586240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33609207 PAW double counting = 9152.22399318 -9164.45651928 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1202.39721542 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44115793 eV energy without entropy = -59.45275430 energy(sigma->0) = -59.44502339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1808961E-02 (-0.5929043E-03) number of electron 76.0000005 magnetization augmentation part 11.1595283 magnetization Broyden mixing: rms(total) = 0.17716E-01 rms(broyden)= 0.17711E-01 rms(prec ) = 0.23975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 2.4088 1.7636 1.0208 1.0208 0.9774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7441.59233803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38647658 PAW double counting = 9148.25438031 -9160.45932657 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.26051317 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44296689 eV energy without entropy = -59.45456333 energy(sigma->0) = -59.44683237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 791 total energy-change (2. order) :-0.1485228E-02 (-0.1413350E-03) number of electron 76.0000005 magnetization augmentation part 11.1605761 magnetization Broyden mixing: rms(total) = 0.66911E-02 rms(broyden)= 0.66813E-02 rms(prec ) = 0.12614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 2.3886 2.1591 1.1536 1.0138 1.0065 1.0065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7442.22851023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39797071 PAW double counting = 9129.63526544 -9141.83000239 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1200.64752974 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44445212 eV energy without entropy = -59.45604868 energy(sigma->0) = -59.44831764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1412138E-02 (-0.2854884E-04) number of electron 76.0000005 magnetization augmentation part 11.1601567 magnetization Broyden mixing: rms(total) = 0.28968E-02 rms(broyden)= 0.28943E-02 rms(prec ) = 0.76896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5427 2.8023 2.4630 1.5010 1.1072 0.9759 0.9747 0.9747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7442.86947008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41409159 PAW double counting = 9119.83860033 -9132.03446168 entropy T*S EENTRO = 0.01159678 eigenvalues EBANDS = -1200.02297874 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44586426 eV energy without entropy = -59.45746104 energy(sigma->0) = -59.44972985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1483246E-02 (-0.2151266E-04) number of electron 76.0000005 magnetization augmentation part 11.1599595 magnetization Broyden mixing: rms(total) = 0.23851E-02 rms(broyden)= 0.23844E-02 rms(prec ) = 0.47401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 2.8521 2.3902 1.8786 0.9914 0.9914 1.1613 0.9652 0.9652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7443.47354475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42438229 PAW double counting = 9113.52998334 -9125.72587701 entropy T*S EENTRO = 0.01159709 eigenvalues EBANDS = -1199.43064601 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44734750 eV energy without entropy = -59.45894460 energy(sigma->0) = -59.45121320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.8889900E-03 (-0.1224531E-04) number of electron 76.0000005 magnetization augmentation part 11.1599090 magnetization Broyden mixing: rms(total) = 0.12512E-02 rms(broyden)= 0.12503E-02 rms(prec ) = 0.28547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5702 3.1793 2.3340 2.3340 1.2921 0.9306 1.0563 1.0563 0.9745 0.9745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7443.76376510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42659245 PAW double counting = 9118.25002458 -9130.44464206 entropy T*S EENTRO = 0.01159732 eigenvalues EBANDS = -1199.14480123 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44823649 eV energy without entropy = -59.45983381 energy(sigma->0) = -59.45210227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.5090898E-03 (-0.4868086E-05) number of electron 76.0000005 magnetization augmentation part 11.1599621 magnetization Broyden mixing: rms(total) = 0.72860E-03 rms(broyden)= 0.72690E-03 rms(prec ) = 0.15218E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7175 4.4622 2.6589 2.3437 1.6868 0.9649 0.9649 1.1255 0.9086 1.0299 1.0299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7444.00329409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42767597 PAW double counting = 9119.93967078 -9132.13354648 entropy T*S EENTRO = 0.01159749 eigenvalues EBANDS = -1198.90760679 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44874558 eV energy without entropy = -59.46034307 energy(sigma->0) = -59.45261141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1852989E-03 (-0.1345761E-05) number of electron 76.0000005 magnetization augmentation part 11.1599723 magnetization Broyden mixing: rms(total) = 0.46967E-03 rms(broyden)= 0.46948E-03 rms(prec ) = 0.95791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7719 5.0025 2.8010 2.4153 1.9532 1.3508 0.9678 0.9678 1.0537 1.0537 0.9096 1.0154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7444.09763299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42762714 PAW double counting = 9119.83917730 -9132.03332324 entropy T*S EENTRO = 0.01159755 eigenvalues EBANDS = -1198.81313419 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44893088 eV energy without entropy = -59.46052843 energy(sigma->0) = -59.45279673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1829571E-03 (-0.1336119E-05) number of electron 76.0000005 magnetization augmentation part 11.1599366 magnetization Broyden mixing: rms(total) = 0.29284E-03 rms(broyden)= 0.29248E-03 rms(prec ) = 0.51713E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8684 6.1051 2.8887 2.3914 2.3914 1.5724 0.9606 0.9606 1.2063 0.9481 0.9481 1.0239 1.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7444.14099587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42768984 PAW double counting = 9119.92558114 -9132.12015563 entropy T*S EENTRO = 0.01159756 eigenvalues EBANDS = -1198.76958842 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44911384 eV energy without entropy = -59.46071140 energy(sigma->0) = -59.45297969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.6511657E-04 (-0.3606682E-06) number of electron 76.0000005 magnetization augmentation part 11.1599440 magnetization Broyden mixing: rms(total) = 0.17139E-03 rms(broyden)= 0.17130E-03 rms(prec ) = 0.29734E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9767 6.8794 3.2742 2.8254 2.5104 1.7454 1.3009 1.3009 0.9664 0.9664 1.0596 1.0596 0.9044 0.9044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7444.15188752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42758136 PAW double counting = 9119.55047574 -9131.74512426 entropy T*S EENTRO = 0.01159755 eigenvalues EBANDS = -1198.75857937 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44917895 eV energy without entropy = -59.46077651 energy(sigma->0) = -59.45304481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) :-0.4541363E-04 (-0.3287829E-06) number of electron 76.0000005 magnetization augmentation part 11.1599544 magnetization Broyden mixing: rms(total) = 0.11522E-03 rms(broyden)= 0.11512E-03 rms(prec ) = 0.15224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9455 7.1937 3.6613 2.6421 2.3903 1.9298 1.2786 1.2786 0.9686 0.9686 1.0662 1.0662 1.0155 0.8888 0.8888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7444.15608322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42743255 PAW double counting = 9119.35062342 -9131.54518644 entropy T*S EENTRO = 0.01159755 eigenvalues EBANDS = -1198.75436576 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44922437 eV energy without entropy = -59.46082191 energy(sigma->0) = -59.45309022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.6312883E-05 (-0.5925838E-07) number of electron 76.0000005 magnetization augmentation part 11.1599544 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1827.48425376 -Hartree energ DENC = -7444.15751715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42748357 PAW double counting = 9119.57228586 -9131.76680981 entropy T*S EENTRO = 0.01159755 eigenvalues EBANDS = -1198.75302824 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44923068 eV energy without entropy = -59.46082823 energy(sigma->0) = -59.45309653 -------------------------------------------------------------------------------------------------------- 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 -95.5704 2 -95.7271 3 -75.1092 4 -85.5784 5 -85.5864 6 -85.7461 7 -85.6150 8 -85.7445 9 -86.1668 10 -85.6596 11 -87.8608 12 -87.5655 E-fermi : -6.4037 XC(G=0): -2.1775 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.5569 2.00000 2 -30.6193 2.00000 3 -30.3527 2.00000 4 -30.2694 2.00000 5 -29.6983 2.00000 6 -29.6689 2.00000 7 -29.5856 2.00000 8 -29.5473 2.00000 9 -27.3777 2.00000 10 -20.6180 2.00000 11 -15.0967 2.00000 12 -14.6724 2.00000 13 -13.8853 2.00000 14 -13.0053 2.00000 15 -12.8062 2.00000 16 -12.5158 2.00000 17 -12.2039 2.00000 18 -12.0847 2.00000 19 -11.9384 2.00000 20 -11.9247 2.00000 21 -11.7765 2.00000 22 -10.9247 2.00000 23 -10.7339 2.00000 24 -10.6137 2.00000 25 -10.5747 2.00000 26 -10.5224 2.00000 27 -10.4977 2.00000 28 -10.4206 2.00000 29 -10.0785 2.00000 30 -9.9616 2.00000 31 -9.7854 2.00000 32 -9.7440 2.00000 33 -9.5373 2.00000 34 -9.4826 2.00000 35 -9.0631 2.00000 36 -8.9785 2.00000 37 -8.6453 2.00000 38 -6.5713 1.99848 39 -5.6448 -0.00000 40 -2.2628 -0.00000 41 -0.5888 0.00000 42 0.8846 0.00000 43 0.9961 0.00000 44 1.3821 0.00000 45 1.4862 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.5581 2.00000 2 -30.6207 2.00000 3 -30.3542 2.00000 4 -30.2706 2.00000 5 -29.6997 2.00000 6 -29.6698 2.00000 7 -29.5872 2.00000 8 -29.5486 2.00000 9 -27.3793 2.00000 10 -20.6183 2.00000 11 -15.0976 2.00000 12 -14.6730 2.00000 13 -13.8862 2.00000 14 -13.0062 2.00000 15 -12.8074 2.00000 16 -12.5166 2.00000 17 -12.2049 2.00000 18 -12.0854 2.00000 19 -11.9393 2.00000 20 -11.9257 2.00000 21 -11.7776 2.00000 22 -10.9261 2.00000 23 -10.7353 2.00000 24 -10.6152 2.00000 25 -10.5762 2.00000 26 -10.5236 2.00000 27 -10.4994 2.00000 28 -10.4217 2.00000 29 -10.0801 2.00000 30 -9.9631 2.00000 31 -9.7867 2.00000 32 -9.7456 2.00000 33 -9.5387 2.00000 34 -9.4840 2.00000 35 -9.0654 2.00000 36 -8.9809 2.00000 37 -8.6472 2.00000 38 -6.5726 2.00125 39 -5.6494 -0.00000 40 -2.2714 -0.00000 41 -0.5233 0.00000 42 0.7328 0.00000 43 0.9599 0.00000 44 1.3581 0.00000 45 1.5280 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.5581 2.00000 2 -30.6208 2.00000 3 -30.3539 2.00000 4 -30.2703 2.00000 5 -29.6998 2.00000 6 -29.6702 2.00000 7 -29.5871 2.00000 8 -29.5489 2.00000 9 -27.3795 2.00000 10 -20.6182 2.00000 11 -15.0978 2.00000 12 -14.6734 2.00000 13 -13.8857 2.00000 14 -13.0058 2.00000 15 -12.8072 2.00000 16 -12.5167 2.00000 17 -12.2053 2.00000 18 -12.0836 2.00000 19 -11.9398 2.00000 20 -11.9275 2.00000 21 -11.7776 2.00000 22 -10.9262 2.00000 23 -10.7316 2.00000 24 -10.6144 2.00000 25 -10.5730 2.00000 26 -10.5241 2.00000 27 -10.5041 2.00000 28 -10.4227 2.00000 29 -10.0809 2.00000 30 -9.9636 2.00000 31 -9.7862 2.00000 32 -9.7459 2.00000 33 -9.5386 2.00000 34 -9.4847 2.00000 35 -9.0655 2.00000 36 -8.9812 2.00000 37 -8.6474 2.00000 38 -6.5724 2.00076 39 -5.6486 -0.00000 40 -2.2647 -0.00000 41 -0.3660 0.00000 42 0.1814 0.00000 43 1.1390 0.00000 44 1.5776 0.00000 45 1.6886 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -33.5582 2.00000 2 -30.6207 2.00000 3 -30.3544 2.00000 4 -30.2704 2.00000 5 -29.6995 2.00000 6 -29.6701 2.00000 7 -29.5870 2.00000 8 -29.5489 2.00000 9 -27.3793 2.00000 10 -20.6182 2.00000 11 -15.0976 2.00000 12 -14.6730 2.00000 13 -13.8859 2.00000 14 -13.0062 2.00000 15 -12.8073 2.00000 16 -12.5166 2.00000 17 -12.2048 2.00000 18 -12.0856 2.00000 19 -11.9394 2.00000 20 -11.9257 2.00000 21 -11.7778 2.00000 22 -10.9263 2.00000 23 -10.7354 2.00000 24 -10.6149 2.00000 25 -10.5759 2.00000 26 -10.5239 2.00000 27 -10.4992 2.00000 28 -10.4222 2.00000 29 -10.0799 2.00000 30 -9.9634 2.00000 31 -9.7865 2.00000 32 -9.7456 2.00000 33 -9.5386 2.00000 34 -9.4845 2.00000 35 -9.0650 2.00000 36 -8.9808 2.00000 37 -8.6473 2.00000 38 -6.5727 2.00138 39 -5.6492 -0.00000 40 -2.2658 -0.00000 41 -0.5201 0.00000 42 0.7073 0.00000 43 0.9543 0.00000 44 1.2182 0.00000 45 1.6270 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -33.5581 2.00000 2 -30.6208 2.00000 3 -30.3539 2.00000 4 -30.2704 2.00000 5 -29.6996 2.00000 6 -29.6701 2.00000 7 -29.5869 2.00000 8 -29.5487 2.00000 9 -27.3792 2.00000 10 -20.6182 2.00000 11 -15.0974 2.00000 12 -14.6732 2.00000 13 -13.8855 2.00000 14 -13.0059 2.00000 15 -12.8075 2.00000 16 -12.5168 2.00000 17 -12.2049 2.00000 18 -12.0835 2.00000 19 -11.9399 2.00000 20 -11.9276 2.00000 21 -11.7773 2.00000 22 -10.9262 2.00000 23 -10.7317 2.00000 24 -10.6146 2.00000 25 -10.5732 2.00000 26 -10.5238 2.00000 27 -10.5040 2.00000 28 -10.4228 2.00000 29 -10.0806 2.00000 30 -9.9636 2.00000 31 -9.7859 2.00000 32 -9.7453 2.00000 33 -9.5386 2.00000 34 -9.4846 2.00000 35 -9.0654 2.00000 36 -8.9807 2.00000 37 -8.6475 2.00000 38 -6.5720 1.99992 39 -5.6488 -0.00000 40 -2.2702 -0.00000 41 -0.3115 0.00000 42 0.2950 0.00000 43 0.9981 0.00000 44 1.1769 0.00000 45 1.4657 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -33.5581 2.00000 2 -30.6206 2.00000 3 -30.3539 2.00000 4 -30.2705 2.00000 5 -29.6999 2.00000 6 -29.6701 2.00000 7 -29.5867 2.00000 8 -29.5486 2.00000 9 -27.3792 2.00000 10 -20.6182 2.00000 11 -15.0975 2.00000 12 -14.6734 2.00000 13 -13.8856 2.00000 14 -13.0059 2.00000 15 -12.8072 2.00000 16 -12.5165 2.00000 17 -12.2049 2.00000 18 -12.0835 2.00000 19 -11.9397 2.00000 20 -11.9275 2.00000 21 -11.7775 2.00000 22 -10.9261 2.00000 23 -10.7317 2.00000 24 -10.6147 2.00000 25 -10.5731 2.00000 26 -10.5242 2.00000 27 -10.5041 2.00000 28 -10.4227 2.00000 29 -10.0807 2.00000 30 -9.9638 2.00000 31 -9.7859 2.00000 32 -9.7459 2.00000 33 -9.5385 2.00000 34 -9.4844 2.00000 35 -9.0655 2.00000 36 -8.9810 2.00000 37 -8.6471 2.00000 38 -6.5719 1.99974 39 -5.6491 -0.00000 40 -2.2651 -0.00000 41 -0.3053 0.00000 42 0.2843 0.00000 43 0.9626 0.00000 44 1.1410 0.00000 45 1.3650 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -33.5580 2.00000 2 -30.6207 2.00000 3 -30.3542 2.00000 4 -30.2703 2.00000 5 -29.6997 2.00000 6 -29.6699 2.00000 7 -29.5867 2.00000 8 -29.5489 2.00000 9 -27.3793 2.00000 10 -20.6182 2.00000 11 -15.0978 2.00000 12 -14.6729 2.00000 13 -13.8860 2.00000 14 -13.0062 2.00000 15 -12.8072 2.00000 16 -12.5165 2.00000 17 -12.2047 2.00000 18 -12.0855 2.00000 19 -11.9393 2.00000 20 -11.9256 2.00000 21 -11.7777 2.00000 22 -10.9260 2.00000 23 -10.7353 2.00000 24 -10.6149 2.00000 25 -10.5758 2.00000 26 -10.5240 2.00000 27 -10.4992 2.00000 28 -10.4217 2.00000 29 -10.0798 2.00000 30 -9.9635 2.00000 31 -9.7865 2.00000 32 -9.7455 2.00000 33 -9.5388 2.00000 34 -9.4841 2.00000 35 -9.0649 2.00000 36 -8.9805 2.00000 37 -8.6478 2.00000 38 -6.5728 2.00163 39 -5.6490 -0.00000 40 -2.2710 -0.00000 41 -0.4642 0.00000 42 0.8858 0.00000 43 0.9544 0.00000 44 1.0245 0.00000 45 1.3135 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -33.5574 2.00000 2 -30.6200 2.00000 3 -30.3529 2.00000 4 -30.2692 2.00000 5 -29.6986 2.00000 6 -29.6691 2.00000 7 -29.5858 2.00000 8 -29.5475 2.00000 9 -27.3777 2.00000 10 -20.6180 2.00000 11 -15.0966 2.00000 12 -14.6728 2.00000 13 -13.8852 2.00000 14 -13.0052 2.00000 15 -12.8065 2.00000 16 -12.5161 2.00000 17 -12.2043 2.00000 18 -12.0826 2.00000 19 -11.9388 2.00000 20 -11.9267 2.00000 21 -11.7766 2.00000 22 -10.9252 2.00000 23 -10.7308 2.00000 24 -10.6136 2.00000 25 -10.5724 2.00000 26 -10.5232 2.00000 27 -10.5030 2.00000 28 -10.4220 2.00000 29 -10.0796 2.00000 30 -9.9627 2.00000 31 -9.7848 2.00000 32 -9.7445 2.00000 33 -9.5371 2.00000 34 -9.4831 2.00000 35 -9.0631 2.00000 36 -8.9788 2.00000 37 -8.6457 2.00000 38 -6.5706 1.99687 39 -5.6463 -0.00000 40 -2.2680 -0.00000 41 -0.2595 0.00000 42 0.3830 0.00000 43 1.1146 0.00000 44 1.2201 0.00000 45 1.3120 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 19.834 27.681 0.006 0.000 -0.001 0.011 0.001 -0.001 27.681 38.637 0.008 0.001 -0.001 0.015 0.001 -0.002 0.006 0.008 4.376 -0.000 0.001 8.165 -0.000 0.001 0.000 0.001 -0.000 4.378 -0.001 -0.000 8.169 -0.001 -0.001 -0.001 0.001 -0.001 4.380 0.001 -0.001 8.172 0.011 0.015 8.165 -0.000 0.001 15.246 -0.001 0.003 0.001 0.001 -0.000 8.169 -0.001 -0.001 15.253 -0.002 -0.001 -0.002 0.001 -0.001 8.172 0.003 -0.002 15.259 total augmentation occupancy for first ion, spin component: 1 13.327 -7.200 0.967 0.094 -0.389 -0.451 -0.043 0.180 -7.200 4.091 -0.719 -0.069 0.278 0.318 0.029 -0.123 0.967 -0.719 5.714 -0.088 0.405 -1.835 0.043 -0.192 0.094 -0.069 -0.088 6.320 0.009 0.043 -2.165 -0.001 -0.389 0.278 0.405 0.009 6.352 -0.192 -0.001 -2.184 -0.451 0.318 -1.835 0.043 -0.192 0.614 -0.020 0.087 -0.043 0.029 0.043 -2.165 -0.001 -0.020 0.777 0.001 0.180 -0.123 -0.192 -0.001 -2.184 0.087 0.001 0.783 ------------------------ 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 974.23448 2094.58556 -1241.34076 -364.45921 106.27462 -341.33423 Hartree 2673.37822 3959.66306 811.11970 -283.55782 114.12275 -316.25679 E(xc) -407.68798 -408.55216 -408.48204 -0.04690 -0.04315 -0.11368 Local -4696.31818 -7178.87716 -667.90066 637.58624 -233.44073 673.43822 n-local -301.59558 -307.52948 -309.58938 -1.51417 -2.04967 3.21173 augment 144.92340 156.58883 150.68316 1.97561 2.54226 -4.27311 Kinetic 1584.66911 1652.64270 1635.14257 8.68155 12.54882 -14.91979 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.3178939 -11.4000213 -10.2887738 -1.3347035 -0.0450932 -0.2476489 in kB -13.3267410 -18.2648556 -16.4844401 -2.1384318 -0.0722473 -0.3967774 external PRESSURE = -16.0253456 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 ----------------------------------------------------------------------------------------------- 0.301E+02 -.567E+02 -.147E+02 -.301E+02 0.553E+02 0.146E+02 0.426E-01 0.140E+01 0.109E+00 0.112E-03 -.156E-03 -.592E-04 0.430E+02 0.216E+02 -.158E+02 -.452E+02 -.206E+02 0.174E+02 0.199E+01 -.711E+00 -.182E+01 0.241E-05 0.709E-04 -.199E-03 0.633E+02 -.116E+02 -.527E+02 -.755E+02 0.905E+01 0.601E+02 0.122E+02 0.223E+01 -.742E+01 -.500E-03 0.110E-03 0.163E-03 0.166E+02 -.239E+03 0.342E+03 -.112E+02 0.263E+03 -.386E+03 -.547E+01 -.238E+02 0.435E+02 -.206E-04 -.199E-04 0.367E-03 -.162E+03 -.236E+03 -.305E+03 0.188E+03 0.261E+03 0.340E+03 -.268E+02 -.249E+02 -.341E+02 -.546E-04 -.255E-03 -.387E-03 0.384E+03 -.126E+03 -.113E+03 -.433E+03 0.125E+03 0.126E+03 0.487E+02 0.180E+01 -.132E+02 0.481E-03 -.477E-03 -.263E-03 0.373E+03 0.597E+02 -.216E+03 -.416E+03 -.500E+02 0.239E+03 0.426E+02 -.967E+01 -.233E+02 -.233E-05 0.385E-03 -.110E-03 -.647E+02 0.279E+03 -.326E+03 0.896E+02 -.313E+03 0.354E+03 -.248E+02 0.340E+02 -.277E+02 -.111E-03 0.238E-03 -.177E-03 -.419E+03 -.155E+03 0.963E+02 0.461E+03 0.161E+03 -.109E+03 -.420E+02 -.583E+01 0.128E+02 0.852E-03 0.252E-03 -.811E-04 0.228E+03 0.195E+03 0.346E+03 -.240E+03 -.216E+03 -.388E+03 0.125E+02 0.215E+02 0.420E+02 -.205E-03 0.129E-03 -.240E-03 -.587E+02 0.676E+02 0.402E+03 0.361E+02 -.585E+02 -.429E+03 0.228E+02 -.940E+01 0.264E+02 -.413E-03 0.301E-03 -.459E-03 -.449E+03 0.205E+03 -.137E+03 0.476E+03 -.216E+03 0.161E+03 -.269E+02 0.113E+02 -.237E+02 0.491E-03 0.241E-03 0.345E-03 ----------------------------------------------------------------------------------------------- -.149E+02 0.220E+01 0.648E+01 0.568E-13 0.568E-13 0.000E+00 0.149E+02 -.220E+01 -.649E+01 0.632E-03 0.821E-03 -.110E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.02564 7.44850 5.43091 0.039179 -0.074660 -0.013710 2.95847 4.22552 5.35185 -0.212803 0.335628 -0.144511 3.61778 5.83646 5.29336 -0.083078 -0.278892 -0.003141 3.19130 8.20782 4.05332 -0.036216 0.120497 -0.127979 3.86351 8.24040 6.51206 0.028583 0.124277 0.138866 1.50330 7.39250 5.84118 -0.196285 0.054112 0.052056 1.59758 4.55224 6.09323 -0.302254 -0.010568 0.113299 3.75314 3.16953 6.21350 0.149856 -0.019203 0.186251 4.97695 6.07330 4.86645 0.094074 -0.132357 0.026567 2.57141 3.53744 3.96585 0.054172 0.193082 0.062475 5.08299 3.72993 3.97573 0.161100 -0.285332 -0.297042 6.10197 3.31388 4.87525 0.303674 -0.026582 0.006869 ----------------------------------------------------------------------------------- total drift: 0.005380 0.002708 -0.013807 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4492306814 eV energy without entropy= -59.4608282269 energy(sigma->0) = -59.45309653 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.965 0.520 2.112 2 0.622 0.948 0.505 2.074 3 0.978 2.091 0.020 3.089 4 1.475 3.752 0.006 5.232 5 1.475 3.752 0.006 5.232 6 1.475 3.752 0.006 5.233 7 1.475 3.753 0.006 5.234 8 1.475 3.753 0.006 5.234 9 1.492 3.642 0.010 5.144 10 1.475 3.746 0.006 5.227 11 1.510 3.547 0.011 5.067 12 1.511 3.533 0.011 5.055 -------------------------------------------------- tot 15.59 37.23 1.11 53.94 total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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): 172.747 User time (sec): 171.891 System time (sec): 0.856 Elapsed time (sec): 173.286 Maximum memory used (kb): 911332. Average memory used (kb): N/A Minor page faults: 161704 Major page faults: 0 Voluntary context switches: 4347