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 03:41:03 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 0.309 0.763 0.537- 6 1.57 4 1.59 5 1.59 3 1.89 2 0.346 0.334 0.519- 8 1.59 10 1.60 7 1.64 12 1.65 11 2.09 3 0.424 0.613 0.541- 9 1.39 11 1.61 1 1.89 4 0.319 0.832 0.394- 1 1.59 5 0.373 0.852 0.651- 1 1.59 6 0.160 0.730 0.573- 1 1.57 7 0.242 0.446 0.577- 2 1.64 8 0.342 0.236 0.644- 2 1.59 9 0.541 0.672 0.494- 3 1.39 10 0.259 0.272 0.400- 2 1.60 11 0.402 0.509 0.420- 3 1.61 2 2.09 12 0.508 0.314 0.496- 2 1.65 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) 0.308741030 0.762686010 0.536819340 0.345837500 0.334330690 0.519465370 0.424197210 0.613069640 0.540501350 0.319020810 0.831549940 0.394333220 0.372981170 0.851775660 0.651268920 0.159795360 0.730002900 0.572846330 0.241545120 0.446440020 0.577073690 0.342450510 0.236267130 0.644464800 0.540747030 0.671832020 0.493950200 0.259292140 0.271791670 0.400309920 0.401833600 0.509306750 0.419883570 0.507962280 0.313699350 0.496354050 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) 0.30874103 0.76268601 0.53681934 0.34583750 0.33433069 0.51946537 0.42419721 0.61306964 0.54050135 0.31902081 0.83154994 0.39433322 0.37298117 0.85177566 0.65126892 0.15979536 0.73000290 0.57284633 0.24154512 0.44644002 0.57707369 0.34245051 0.23626713 0.64446480 0.54074703 0.67183202 0.49395020 0.25929214 0.27179167 0.40030992 0.40183360 0.50930675 0.41988357 0.50796228 0.31369935 0.49635405 position of ions in cartesian coordinates (Angst): 3.08741030 7.62686010 5.36819340 3.45837500 3.34330690 5.19465370 4.24197210 6.13069640 5.40501350 3.19020810 8.31549940 3.94333220 3.72981170 8.51775660 6.51268920 1.59795360 7.30002900 5.72846330 2.41545120 4.46440020 5.77073690 3.42450510 2.36267130 6.44464800 5.40747030 6.71832020 4.93950200 2.59292140 2.71791670 4.00309920 4.01833600 5.09306750 4.19883570 5.07962280 3.13699350 4.96354050 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2275 Maximum index for augmentation-charges 4063 (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 : 920 total energy-change (2. order) : 0.7900179E+03 (-0.2598771E+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 = 1988.76971817 -Hartree energ DENC = -7488.51915804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54203476 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02029271 eigenvalues EBANDS = -458.60886352 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.01789274 eV energy without entropy = 789.99760002 energy(sigma->0) = 790.01112850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6894313E+03 (-0.6726886E+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 = 1988.76971817 -Hartree energ DENC = -7488.51915804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54203476 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00297638 eigenvalues EBANDS = -1148.02283217 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.58660775 eV energy without entropy = 100.58363137 energy(sigma->0) = 100.58561563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) :-0.1632563E+03 (-0.1627935E+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 = 1988.76971817 -Hartree energ DENC = -7488.51915804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54203476 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01247294 eigenvalues EBANDS = -1311.28860440 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.66966791 eV energy without entropy = -62.68214085 energy(sigma->0) = -62.67382556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4678836E+01 (-0.4655169E+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 = 1988.76971817 -Hartree energ DENC = -7488.51915804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54203476 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159696 eigenvalues EBANDS = -1315.96656419 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.34850368 eV energy without entropy = -67.36010064 energy(sigma->0) = -67.35236933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5403869E-01 (-0.5393342E-01) number of electron 76.0000288 magnetization augmentation part 12.0554555 magnetization Broyden mixing: rms(total) = 0.19224E+01 rms(broyden)= 0.19183E+01 rms(prec ) = 0.22400E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7488.51915804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54203476 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1316.02060241 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.40254237 eV energy without entropy = -67.41413887 energy(sigma->0) = -67.40640787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.4992609E+01 (-0.1950038E+01) number of electron 76.0000268 magnetization augmentation part 11.1961924 magnetization Broyden mixing: rms(total) = 0.10412E+01 rms(broyden)= 0.10404E+01 rms(prec ) = 0.11013E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2116 1.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7586.09905475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12023241 PAW double counting = 6468.57858582 -6483.31544817 entropy T*S EENTRO = 0.01159665 eigenvalues EBANDS = -1217.20806712 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.40993320 eV energy without entropy = -62.42152985 energy(sigma->0) = -62.41379875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1972979E+00 (-0.1334931E+00) number of electron 76.0000272 magnetization augmentation part 11.1806247 magnetization Broyden mixing: rms(total) = 0.40463E+00 rms(broyden)= 0.40457E+00 rms(prec ) = 0.44997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.0606 1.5174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7594.58535531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81431199 PAW double counting = 7743.89370471 -7757.18236973 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1210.66674549 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21263528 eV energy without entropy = -62.22423187 energy(sigma->0) = -62.21650081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.4827502E-01 (-0.1328419E-01) number of electron 76.0000270 magnetization augmentation part 11.1762358 magnetization Broyden mixing: rms(total) = 0.15668E+00 rms(broyden)= 0.15664E+00 rms(prec ) = 0.18467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 2.2359 0.9649 1.1281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7599.99918891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22140000 PAW double counting = 8400.41065311 -8412.92846099 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1206.38258201 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16436027 eV energy without entropy = -62.17595684 energy(sigma->0) = -62.16822579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1078784E-01 (-0.3520698E-02) number of electron 76.0000271 magnetization augmentation part 11.1767081 magnetization Broyden mixing: rms(total) = 0.36845E-01 rms(broyden)= 0.36805E-01 rms(prec ) = 0.61622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 2.3929 1.2970 0.8674 1.0901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7603.65328721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.50221251 PAW double counting = 8760.04350585 -8772.12785035 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1203.43197176 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15357243 eV energy without entropy = -62.16516901 energy(sigma->0) = -62.15743796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3228614E-02 (-0.1131077E-02) number of electron 76.0000271 magnetization augmentation part 11.1714550 magnetization Broyden mixing: rms(total) = 0.22697E-01 rms(broyden)= 0.22683E-01 rms(prec ) = 0.40641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 2.4481 1.8264 0.9695 0.9695 0.8713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.14112618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59157732 PAW double counting = 8785.38284027 -8797.41635507 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.08109870 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15034382 eV energy without entropy = -62.16194040 energy(sigma->0) = -62.15420934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.4261751E-03 (-0.2776254E-03) number of electron 76.0000271 magnetization augmentation part 11.1726972 magnetization Broyden mixing: rms(total) = 0.93781E-02 rms(broyden)= 0.93604E-02 rms(prec ) = 0.24776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 2.5507 2.0938 0.9050 1.1007 1.0538 1.0538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.44243301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59819785 PAW double counting = 8747.91401343 -8759.93361911 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1201.79989535 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.14991764 eV energy without entropy = -62.16151423 energy(sigma->0) = -62.15378317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1418461E-02 (-0.1653416E-03) number of electron 76.0000271 magnetization augmentation part 11.1726098 magnetization Broyden mixing: rms(total) = 0.69221E-02 rms(broyden)= 0.69173E-02 rms(prec ) = 0.16074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 2.8437 2.3161 1.4958 0.9488 0.9488 0.9338 0.9338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.62497188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60278919 PAW double counting = 8729.50136197 -8741.52575258 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1201.61858135 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15133610 eV energy without entropy = -62.16293269 energy(sigma->0) = -62.15520163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.2341531E-02 (-0.9486740E-04) number of electron 76.0000271 magnetization augmentation part 11.1726000 magnetization Broyden mixing: rms(total) = 0.66815E-02 rms(broyden)= 0.66694E-02 rms(prec ) = 0.10488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6049 3.6148 2.4503 1.8615 1.0800 1.0800 0.9485 0.9021 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.58782530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59513766 PAW double counting = 8724.08705880 -8736.11681441 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1201.64505292 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15367763 eV energy without entropy = -62.16527423 energy(sigma->0) = -62.15754316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1897276E-02 (-0.5742734E-04) number of electron 76.0000271 magnetization augmentation part 11.1720082 magnetization Broyden mixing: rms(total) = 0.38973E-02 rms(broyden)= 0.38954E-02 rms(prec ) = 0.63121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5587 3.9143 2.4575 2.0637 1.0762 1.0762 0.9529 0.9206 0.9206 0.6467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.56687699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59249464 PAW double counting = 8731.63898262 -8743.67157787 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.66241585 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15557491 eV energy without entropy = -62.16717150 energy(sigma->0) = -62.15944044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1100562E-02 (-0.1110686E-04) number of electron 76.0000271 magnetization augmentation part 11.1722418 magnetization Broyden mixing: rms(total) = 0.18014E-02 rms(broyden)= 0.18006E-02 rms(prec ) = 0.38255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6862 4.8043 2.5780 2.2457 1.2041 1.2041 1.0653 1.0653 0.9186 0.8883 0.8883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.50473006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58829811 PAW double counting = 8739.79308963 -8751.82351123 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.72364048 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15667547 eV energy without entropy = -62.16827207 energy(sigma->0) = -62.16054100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.7883146E-03 (-0.4960088E-05) number of electron 76.0000271 magnetization augmentation part 11.1722920 magnetization Broyden mixing: rms(total) = 0.11817E-02 rms(broyden)= 0.11811E-02 rms(prec ) = 0.23544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8468 6.0825 2.9185 2.3425 2.1298 1.0744 1.0744 1.0113 1.0113 0.9177 0.8763 0.8763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.48128796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58598818 PAW double counting = 8742.83413709 -8754.86491219 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.74520746 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15746379 eV energy without entropy = -62.16906038 energy(sigma->0) = -62.16132932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.5640297E-03 (-0.4308853E-05) number of electron 76.0000271 magnetization augmentation part 11.1724250 magnetization Broyden mixing: rms(total) = 0.85541E-03 rms(broyden)= 0.85517E-03 rms(prec ) = 0.12243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8976 6.7616 3.1485 2.4552 2.1807 1.2481 1.1633 1.1633 0.9045 0.9790 0.9790 0.8943 0.8943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.46543866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58467592 PAW double counting = 8743.41072080 -8755.44139722 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.76040721 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15802781 eV energy without entropy = -62.16962441 energy(sigma->0) = -62.16189335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1723989E-03 (-0.8730333E-06) number of electron 76.0000271 magnetization augmentation part 11.1723045 magnetization Broyden mixing: rms(total) = 0.42098E-03 rms(broyden)= 0.42084E-03 rms(prec ) = 0.60351E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9362 7.1379 3.5479 2.5563 2.0400 2.0400 1.1612 1.0444 1.0444 0.9167 0.9602 0.9602 0.8805 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.47437589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58568153 PAW double counting = 8742.12792224 -8754.15942837 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.75181826 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15820021 eV energy without entropy = -62.16979681 energy(sigma->0) = -62.16206575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.6710817E-04 (-0.3520014E-06) number of electron 76.0000271 magnetization augmentation part 11.1723141 magnetization Broyden mixing: rms(total) = 0.17069E-03 rms(broyden)= 0.17062E-03 rms(prec ) = 0.27228E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0198 7.8662 4.1541 2.6428 2.3768 1.9424 1.3371 1.1144 1.1144 1.0891 0.9095 0.9717 0.9717 0.8936 0.8936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.46848114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58554591 PAW double counting = 8741.46443693 -8753.49580098 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.75778659 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15826732 eV energy without entropy = -62.16986392 energy(sigma->0) = -62.16213285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.3051598E-04 (-0.1780827E-06) number of electron 76.0000271 magnetization augmentation part 11.1723450 magnetization Broyden mixing: rms(total) = 0.12450E-03 rms(broyden)= 0.12439E-03 rms(prec ) = 0.17012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0415 8.0754 4.4666 2.9002 2.4999 1.9772 1.7223 1.1281 1.1281 1.1433 0.8882 0.8882 1.0080 0.9026 0.9472 0.9472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.46466884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58535285 PAW double counting = 8741.12094214 -8753.15216082 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.76158172 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15829784 eV energy without entropy = -62.16989443 energy(sigma->0) = -62.16216337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 566 total energy-change (2. order) :-0.1323981E-04 (-0.5664707E-07) number of electron 76.0000271 magnetization augmentation part 11.1723333 magnetization Broyden mixing: rms(total) = 0.47647E-04 rms(broyden)= 0.47596E-04 rms(prec ) = 0.68435E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0442 8.1884 4.7305 3.0114 2.4105 2.3895 1.8098 1.1391 1.1391 0.8892 0.8892 1.1642 0.9622 0.9622 1.0559 1.0559 0.9100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.46514880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58544081 PAW double counting = 8741.14184331 -8753.17311103 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.76115391 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15831108 eV energy without entropy = -62.16990767 energy(sigma->0) = -62.16217661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 524 total energy-change (2. order) :-0.6247796E-05 (-0.2601014E-07) number of electron 76.0000271 magnetization augmentation part 11.1723333 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1988.76971817 -Hartree energ DENC = -7605.46434366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58544595 PAW double counting = 8741.26449979 -8753.29572638 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.76201157 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15831733 eV energy without entropy = -62.16991392 energy(sigma->0) = -62.16218286 -------------------------------------------------------------------------------------------------------- average 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2.00000 36 -8.6778 2.00000 37 -8.1768 2.00000 38 -7.4129 2.00014 39 -4.5803 -0.00000 40 -1.7360 0.00000 41 -1.0964 0.00000 42 0.0929 0.00000 43 0.7737 0.00000 44 0.9201 0.00000 45 1.3342 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.6369 2.00000 2 -31.1493 2.00000 3 -30.5190 2.00000 4 -30.4477 2.00000 5 -30.4190 2.00000 6 -29.6145 2.00000 7 -28.9440 2.00000 8 -28.8451 2.00000 9 -28.3438 2.00000 10 -20.8541 2.00000 11 -15.1130 2.00000 12 -14.4967 2.00000 13 -13.8126 2.00000 14 -13.6006 2.00000 15 -12.9499 2.00000 16 -12.7419 2.00000 17 -12.5820 2.00000 18 -11.7009 2.00000 19 -11.6441 2.00000 20 -11.4932 2.00000 21 -11.4439 2.00000 22 -11.3739 2.00000 23 -11.2936 2.00000 24 -10.9735 2.00000 25 -10.8269 2.00000 26 -10.7086 2.00000 27 -10.5704 2.00000 28 -10.3241 2.00000 29 -10.2672 2.00000 30 -10.0835 2.00000 31 -9.8527 2.00000 32 -9.6194 2.00000 33 -9.4872 2.00000 34 -9.0068 2.00000 35 -8.8835 2.00000 36 -8.6786 2.00000 37 -8.1768 2.00000 38 -7.4135 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-2.060 0.157 -0.000 0.734 ------------------------ 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 -99.72444 3290.60511 -1202.11576 130.54402 50.52175 -263.83774 Hartree 1755.27786 5008.77857 841.40262 53.81346 32.50367 -193.81723 E(xc) -407.96326 -408.05303 -408.40531 0.31646 -0.05847 -0.27075 Local -2733.37874 -9398.21908 -730.04127 -161.91031 -68.68068 448.84891 n-local -304.00235 -309.87546 -304.71561 1.37283 4.91686 -0.72907 augment 149.92360 152.72841 150.93926 -2.47630 -2.13156 1.03601 Kinetic 1606.74876 1631.99957 1621.57664 -19.27773 -19.99282 8.13966 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.0399368 -11.9572760 -11.2807884 2.3824188 -2.9212532 -0.6302077 in kB -20.8922911 -19.1576766 -18.0738235 3.8170574 -4.6803657 -1.0097045 external PRESSURE = -19.3745971 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 ----------------------------------------------------------------------------------------------- 0.346E+02 -.322E+02 -.151E+02 -.356E+02 0.339E+02 0.146E+02 0.132E+01 -.157E+01 -.381E-01 -.167E-05 0.108E-03 0.329E-04 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1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.631 0.923 0.476 2.030 2 0.595 0.887 0.495 1.978 3 1.086 1.768 0.032 2.886 4 1.477 3.740 0.006 5.223 5 1.478 3.737 0.006 5.221 6 1.478 3.744 0.007 5.229 7 1.474 3.749 0.005 5.228 8 1.473 3.761 0.006 5.240 9 1.496 3.643 0.013 5.152 10 1.474 3.747 0.006 5.227 11 1.496 3.629 0.005 5.131 12 1.476 3.732 0.005 5.213 -------------------------------------------------- tot 15.63 37.06 1.06 53.76 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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): 184.684 User time (sec): 183.676 System time (sec): 1.008 Elapsed time (sec): 184.908 Maximum memory used (kb): 907592. Average memory used (kb): N/A Minor page faults: 168371 Major page faults: 0 Voluntary context switches: 4758