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 00:13:28 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 0.308 0.769 0.532- 4 1.57 6 1.57 5 1.58 3 1.82 2 0.340 0.354 0.520- 8 1.55 10 1.60 7 1.60 11 1.68 12 1.99 3 0.401 0.612 0.527- 9 1.36 1 1.82 4 0.317 0.851 0.399- 1 1.57 5 0.384 0.845 0.647- 1 1.58 6 0.161 0.736 0.576- 1 1.57 7 0.228 0.443 0.593- 2 1.60 8 0.344 0.245 0.629- 2 1.55 9 0.525 0.652 0.488- 3 1.36 10 0.251 0.303 0.397- 2 1.60 11 0.431 0.448 0.415- 2 1.68 12 0.535 0.316 0.523- 2 1.99 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) 0.307861560 0.768529890 0.531980660 0.339725200 0.354391680 0.519636610 0.400908050 0.612145820 0.527382950 0.316505620 0.850664330 0.399014570 0.384439400 0.844546140 0.647448300 0.160859300 0.735947960 0.576486500 0.227976660 0.442965930 0.593265890 0.344104200 0.244693270 0.629328710 0.524686420 0.652310530 0.487743790 0.250955550 0.302815450 0.397234350 0.430982130 0.447883000 0.414534020 0.535399650 0.315857790 0.523214390 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) 0.30786156 0.76852989 0.53198066 0.33972520 0.35439168 0.51963661 0.40090805 0.61214582 0.52738295 0.31650562 0.85066433 0.39901457 0.38443940 0.84454614 0.64744830 0.16085930 0.73594796 0.57648650 0.22797666 0.44296593 0.59326589 0.34410420 0.24469327 0.62932871 0.52468642 0.65231053 0.48774379 0.25095555 0.30281545 0.39723435 0.43098213 0.44788300 0.41453402 0.53539965 0.31585779 0.52321439 position of ions in cartesian coordinates (Angst): 3.07861560 7.68529890 5.31980660 3.39725200 3.54391680 5.19636610 4.00908050 6.12145820 5.27382950 3.16505620 8.50664330 3.99014570 3.84439400 8.44546140 6.47448300 1.60859300 7.35947960 5.76486500 2.27976660 4.42965930 5.93265890 3.44104200 2.44693270 6.29328710 5.24686420 6.52310530 4.87743790 2.50955550 3.02815450 3.97234350 4.30982130 4.47883000 4.14534020 5.35399650 3.15857790 5.23214390 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2271 Maximum index for augmentation-charges 4059 (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) : 0.7935434E+03 (-0.2600287E+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 = 1967.92222108 -Hartree energ DENC = -7462.44785695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61610526 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01214277 eigenvalues EBANDS = -460.37309628 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 793.54338453 eV energy without entropy = 793.53124177 energy(sigma->0) = 793.53933694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6887678E+03 (-0.6713465E+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 = 1967.92222108 -Hartree energ DENC = -7462.44785695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61610526 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01132888 eigenvalues EBANDS = -1149.11745624 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 104.77555293 eV energy without entropy = 104.78688181 energy(sigma->0) = 104.77932923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) :-0.1654294E+03 (-0.1645341E+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 = 1967.92222108 -Hartree energ DENC = -7462.44785695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61610526 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01075633 eigenvalues EBANDS = -1314.56889719 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65380281 eV energy without entropy = -60.66455914 energy(sigma->0) = -60.65738825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4822355E+01 (-0.4793824E+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 = 1967.92222108 -Hartree energ DENC = -7462.44785695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61610526 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163905 eigenvalues EBANDS = -1319.39213446 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.47615736 eV energy without entropy = -65.48779641 energy(sigma->0) = -65.48003705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) :-0.1041174E+00 (-0.1039965E+00) number of electron 75.9999735 magnetization augmentation part 12.1057905 magnetization Broyden mixing: rms(total) = 0.20493E+01 rms(broyden)= 0.20455E+01 rms(prec ) = 0.24569E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7462.44785695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61610526 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -1319.49620906 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.58027474 eV energy without entropy = -65.59187101 energy(sigma->0) = -65.58414016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) : 0.4156667E+01 (-0.5275192E+01) number of electron 75.9999779 magnetization augmentation part 10.9874482 magnetization Broyden mixing: rms(total) = 0.19611E+01 rms(broyden)= 0.19536E+01 rms(prec ) = 0.25260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5324 0.5324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7567.09788713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48567898 PAW double counting = 6547.65466523 -6562.65403284 entropy T*S EENTRO = 0.01185419 eigenvalues EBANDS = -1214.47861066 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.42360735 eV energy without entropy = -61.43546154 energy(sigma->0) = -61.42755875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.6406888E+00 (-0.6495863E+01) number of electron 75.9999744 magnetization augmentation part 11.3378225 magnetization Broyden mixing: rms(total) = 0.10009E+01 rms(broyden)= 0.99141E+00 rms(prec ) = 0.12632E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8542 1.3570 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7564.14823767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32221609 PAW double counting = 7043.38722332 -7057.35024196 entropy T*S EENTRO = 0.01159648 eigenvalues EBANDS = -1217.66019965 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.78291852 eV energy without entropy = -60.79451500 energy(sigma->0) = -60.78678401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 942 total energy-change (2. order) : 0.1059970E+01 (-0.1237190E+00) number of electron 75.9999748 magnetization augmentation part 11.2413627 magnetization Broyden mixing: rms(total) = 0.58846E+00 rms(broyden)= 0.58786E+00 rms(prec ) = 0.80493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 0.3778 1.0304 1.9978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7577.32032976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15886885 PAW double counting = 8136.82845057 -8150.09323350 entropy T*S EENTRO = 0.01172494 eigenvalues EBANDS = -1204.96315422 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72294825 eV energy without entropy = -59.73467319 energy(sigma->0) = -59.72685656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2389091E+00 (-0.6359932E+00) number of electron 75.9999765 magnetization augmentation part 11.0428395 magnetization Broyden mixing: rms(total) = 0.10286E+01 rms(broyden)= 0.10210E+01 rms(prec ) = 0.14219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 1.9389 1.1047 0.4385 0.4385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7582.74270919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59669901 PAW double counting = 9029.89746209 -9042.28158691 entropy T*S EENTRO = 0.04715019 eigenvalues EBANDS = -1200.65577923 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48403917 eV energy without entropy = -59.53118936 energy(sigma->0) = -59.49975590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 939 total energy-change (2. order) : 0.1790121E+00 (-0.1159788E+01) number of electron 75.9999749 magnetization augmentation part 11.2354116 magnetization Broyden mixing: rms(total) = 0.36847E+00 rms(broyden)= 0.35451E+00 rms(prec ) = 0.52901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0248 2.0670 1.1380 1.1380 0.3906 0.3906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7582.44132728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58871088 PAW double counting = 9021.97648485 -9034.29392947 entropy T*S EENTRO = 0.01430371 eigenvalues EBANDS = -1200.80399461 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.30502704 eV energy without entropy = -59.31933075 energy(sigma->0) = -59.30979495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.9871821E-02 (-0.1269697E-01) number of electron 75.9999748 magnetization augmentation part 11.2203477 magnetization Broyden mixing: rms(total) = 0.32061E+00 rms(broyden)= 0.32017E+00 rms(prec ) = 0.46968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0283 1.9033 1.9033 0.9913 0.4141 0.4141 0.5433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.24990820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64640050 PAW double counting = 9081.12668079 -9093.37413375 entropy T*S EENTRO = 0.02142703 eigenvalues EBANDS = -1199.12034647 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.29515522 eV energy without entropy = -59.31658226 energy(sigma->0) = -59.30229757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1058301E+00 (-0.1603835E-01) number of electron 75.9999750 magnetization augmentation part 11.1913698 magnetization Broyden mixing: rms(total) = 0.15888E+00 rms(broyden)= 0.15852E+00 rms(prec ) = 0.23072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0781 2.2415 2.2415 0.8930 0.4091 0.4091 0.6980 0.6548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.56402234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68239595 PAW double counting = 9073.39190655 -9085.58805583 entropy T*S EENTRO = 0.02956942 eigenvalues EBANDS = -1198.79584370 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.18932507 eV energy without entropy = -59.21889449 energy(sigma->0) = -59.19918155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.9790487E-02 (-0.2172470E-01) number of electron 75.9999750 magnetization augmentation part 11.1741002 magnetization Broyden mixing: rms(total) = 0.54650E-01 rms(broyden)= 0.50671E-01 rms(prec ) = 0.64446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0710 2.7795 2.0986 1.0436 0.6203 0.6203 0.4075 0.4075 0.5905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.56844344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68370698 PAW double counting = 9063.68841575 -9075.81747390 entropy T*S EENTRO = 0.05185134 eigenvalues EBANDS = -1198.87231619 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17953459 eV energy without entropy = -59.23138593 energy(sigma->0) = -59.19681837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1387609E-01 (-0.5666868E-02) number of electron 75.9999753 magnetization augmentation part 11.1533681 magnetization Broyden mixing: rms(total) = 0.16221E+00 rms(broyden)= 0.16119E+00 rms(prec ) = 0.22104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0399 2.6229 2.1098 1.0423 0.7741 0.7741 0.7226 0.4063 0.4063 0.5006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.88291071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69754904 PAW double counting = 9054.09115779 -9066.21286944 entropy T*S EENTRO = 0.03656107 eigenvalues EBANDS = -1198.57762330 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19341068 eV energy without entropy = -59.22997175 energy(sigma->0) = -59.20559770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1001 total energy-change (2. order) : 0.9774070E-02 (-0.1408702E-01) number of electron 75.9999749 magnetization augmentation part 11.1817635 magnetization Broyden mixing: rms(total) = 0.62275E-01 rms(broyden)= 0.59917E-01 rms(prec ) = 0.91781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 2.8331 1.6886 1.6886 0.9713 0.8620 0.6903 0.6903 0.4001 0.4001 0.3867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.88503897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69381953 PAW double counting = 9051.66832832 -9063.80122024 entropy T*S EENTRO = 0.05433588 eigenvalues EBANDS = -1198.56858600 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.18363661 eV energy without entropy = -59.23797249 energy(sigma->0) = -59.20174857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 884 total energy-change (2. order) :-0.8182255E-02 (-0.3655335E-03) number of electron 75.9999750 magnetization augmentation part 11.1796870 magnetization Broyden mixing: rms(total) = 0.51188E-01 rms(broyden)= 0.51145E-01 rms(prec ) = 0.76076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 2.7320 2.0493 2.0493 1.0515 1.0515 0.6469 0.6469 0.6115 0.4013 0.4013 0.4533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.88262485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69102326 PAW double counting = 9056.98296829 -9069.11410805 entropy T*S EENTRO = 0.05073559 eigenvalues EBANDS = -1198.57453798 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19181886 eV energy without entropy = -59.24255446 energy(sigma->0) = -59.20873073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1996856E-02 (-0.2851246E-03) number of electron 75.9999750 magnetization augmentation part 11.1831579 magnetization Broyden mixing: rms(total) = 0.72851E-01 rms(broyden)= 0.72807E-01 rms(prec ) = 0.10569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 2.8621 2.1318 1.9782 1.1438 1.1438 0.7093 0.7093 0.6761 0.6761 0.4003 0.4003 0.4222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.69191370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67749014 PAW double counting = 9047.77351883 -9059.91217208 entropy T*S EENTRO = 0.05101403 eigenvalues EBANDS = -1198.74647780 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19381572 eV energy without entropy = -59.24482975 energy(sigma->0) = -59.21082040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2381406E-02 (-0.7689117E-02) number of electron 75.9999752 magnetization augmentation part 11.1593880 magnetization Broyden mixing: rms(total) = 0.99937E-01 rms(broyden)= 0.98566E-01 rms(prec ) = 0.14009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1454 3.3661 2.3533 1.9897 1.0171 1.0171 0.9869 0.9869 0.6799 0.6799 0.4002 0.4002 0.5883 0.4243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.61485379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67322545 PAW double counting = 9039.23564076 -9051.37580952 entropy T*S EENTRO = 0.03163568 eigenvalues EBANDS = -1198.80076058 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19619713 eV energy without entropy = -59.22783281 energy(sigma->0) = -59.20674235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.8997282E-03 (-0.9190518E-04) number of electron 75.9999752 magnetization augmentation part 11.1602678 magnetization Broyden mixing: rms(total) = 0.97927E-01 rms(broyden)= 0.97875E-01 rms(prec ) = 0.13925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1783 3.3973 2.3320 2.1286 1.2094 1.2094 1.1018 1.1018 0.7013 0.7013 0.7567 0.6295 0.4001 0.4001 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.55924860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66938975 PAW double counting = 9039.45744790 -9051.59772987 entropy T*S EENTRO = 0.03178398 eigenvalues EBANDS = -1198.85346489 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19709686 eV energy without entropy = -59.22888084 energy(sigma->0) = -59.20769152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.3427345E-02 (-0.3003353E-02) number of electron 75.9999750 magnetization augmentation part 11.1750695 magnetization Broyden mixing: rms(total) = 0.14772E-01 rms(broyden)= 0.10852E-01 rms(prec ) = 0.16025E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 4.3648 2.7268 1.9730 1.9730 1.0024 1.0024 0.9720 0.9720 0.6942 0.6942 0.8612 0.6346 0.4001 0.4001 0.4273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.55883292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66737068 PAW double counting = 9044.73624000 -9056.88144859 entropy T*S EENTRO = 0.04396951 eigenvalues EBANDS = -1198.85569306 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19366951 eV energy without entropy = -59.23763902 energy(sigma->0) = -59.20832601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5111761E-02 (-0.4296880E-04) number of electron 75.9999750 magnetization augmentation part 11.1741936 magnetization Broyden mixing: rms(total) = 0.69494E-02 rms(broyden)= 0.67796E-02 rms(prec ) = 0.98541E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 5.4027 2.9646 2.2758 1.7983 1.0465 1.0465 1.0600 1.0070 1.0070 0.6984 0.6984 0.8788 0.6394 0.4001 0.4001 0.4271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.54503363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66350508 PAW double counting = 9045.75155758 -9057.89781903 entropy T*S EENTRO = 0.04321806 eigenvalues EBANDS = -1198.86893420 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19878127 eV energy without entropy = -59.24199933 energy(sigma->0) = -59.21318729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5099695E-03 (-0.2021593E-04) number of electron 75.9999751 magnetization augmentation part 11.1731166 magnetization Broyden mixing: rms(total) = 0.18888E-02 rms(broyden)= 0.18527E-02 rms(prec ) = 0.23539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 6.0434 2.9310 2.3556 1.7968 1.2821 1.2821 1.0067 1.0067 0.6964 0.6964 0.8927 0.8927 0.8001 0.4001 0.4001 0.6412 0.4272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.56133704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66390366 PAW double counting = 9046.74944115 -9058.89530301 entropy T*S EENTRO = 0.04238279 eigenvalues EBANDS = -1198.85310367 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19929124 eV energy without entropy = -59.24167403 energy(sigma->0) = -59.21341884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1513601E-03 (-0.2183232E-04) number of electron 75.9999750 magnetization augmentation part 11.1743735 magnetization Broyden mixing: rms(total) = 0.88886E-02 rms(broyden)= 0.88558E-02 rms(prec ) = 0.12611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 6.9020 3.2649 2.4498 2.0616 1.5210 1.5210 1.0420 1.0420 0.6971 0.6971 0.9537 0.9537 0.9237 0.7892 0.6385 0.4001 0.4001 0.4271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.56006594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66361767 PAW double counting = 9046.83137848 -9058.97647102 entropy T*S EENTRO = 0.04314750 eigenvalues EBANDS = -1198.85577416 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19944260 eV energy without entropy = -59.24259010 energy(sigma->0) = -59.21382510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.1055366E-03 (-0.9575343E-05) number of electron 75.9999750 magnetization augmentation part 11.1735907 magnetization Broyden mixing: rms(total) = 0.34544E-02 rms(broyden)= 0.34319E-02 rms(prec ) = 0.48088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5049 7.3718 2.9145 2.9145 2.3714 1.4902 1.4902 1.0088 1.0088 1.1146 1.0084 1.0084 0.6968 0.6968 0.8160 0.8160 0.6382 0.4001 0.4001 0.4271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.56407796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66373267 PAW double counting = 9046.54706361 -9058.69157084 entropy T*S EENTRO = 0.04248670 eigenvalues EBANDS = -1198.85190718 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19954814 eV energy without entropy = -59.24203484 energy(sigma->0) = -59.21371037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.6100166E-04 (-0.2507720E-05) number of electron 75.9999751 magnetization augmentation part 11.1732278 magnetization Broyden mixing: rms(total) = 0.71264E-03 rms(broyden)= 0.61091E-03 rms(prec ) = 0.79442E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 7.5524 3.4546 2.9379 2.2608 1.8067 1.5437 1.5437 1.0230 1.0230 1.0948 0.6969 0.6969 0.9356 0.9356 0.4001 0.4001 0.4271 0.7974 0.7974 0.6378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.56246619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66370023 PAW double counting = 9045.94991311 -9058.09405439 entropy T*S EENTRO = 0.04207561 eigenvalues EBANDS = -1198.85350238 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19960914 eV energy without entropy = -59.24168475 energy(sigma->0) = -59.21363434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) :-0.3616055E-04 (-0.1288640E-05) number of electron 75.9999751 magnetization augmentation part 11.1729698 magnetization Broyden mixing: rms(total) = 0.14717E-02 rms(broyden)= 0.14504E-02 rms(prec ) = 0.20480E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 7.8176 3.7638 2.5742 2.2768 2.2768 1.4685 1.4685 1.0027 1.0027 0.6969 0.6969 0.9604 0.9604 0.4001 0.4001 0.4271 1.0214 0.9757 0.6383 0.7554 0.7554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.56236618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66376387 PAW double counting = 9045.88188319 -9058.02605714 entropy T*S EENTRO = 0.04189464 eigenvalues EBANDS = -1198.85348855 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19964530 eV energy without entropy = -59.24153994 energy(sigma->0) = -59.21361018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.6419079E-05 (-0.3233147E-06) number of electron 75.9999751 magnetization augmentation part 11.1729698 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1967.92222108 -Hartree energ DENC = -7584.56113565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.66369715 PAW double counting = 9046.04991495 -9058.19424763 entropy T*S EENTRO = 0.04203607 eigenvalues EBANDS = -1198.85464148 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.19965172 eV energy without entropy = -59.24168779 energy(sigma->0) = -59.21366374 -------------------------------------------------------------------------------------------------------- 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 -96.6721 2 -95.5135 3 -77.5661 4 -86.6945 5 -86.6460 6 -86.6066 7 -84.9182 8 -84.7686 9 -88.5023 10 -84.5815 11 -86.5932 12 -83.9874 E-fermi : -7.2488 XC(G=0): -2.1600 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.3362 2.00000 2 -31.3152 2.00000 3 -30.6726 2.00000 4 -30.6424 2.00000 5 -30.5910 2.00000 6 -29.5732 2.00000 7 -28.7994 2.00000 8 -28.5903 2.00000 9 -27.0059 2.00000 10 -21.1922 2.00000 11 -15.4218 2.00000 12 -14.0910 2.00000 13 -14.0293 2.00000 14 -13.7615 2.00000 15 -13.2193 2.00000 16 -12.8266 2.00000 17 -12.7621 2.00000 18 -12.1572 2.00000 19 -11.8858 2.00000 20 -11.5982 2.00000 21 -11.5080 2.00000 22 -11.4669 2.00000 23 -11.4266 2.00000 24 -11.0606 2.00000 25 -10.9496 2.00000 26 -10.8636 2.00000 27 -10.6815 2.00000 28 -10.4542 2.00000 29 -10.2223 2.00000 30 -9.8741 2.00000 31 -9.6880 2.00000 32 -9.1214 2.00000 33 -8.6941 2.00000 34 -8.5458 2.00000 35 -8.1826 2.00000 36 -8.0410 2.00000 37 -7.6918 2.00751 38 -7.4379 2.03709 39 -7.0507 -0.04823 40 -1.6456 0.00000 41 -1.0684 0.00000 42 0.1084 0.00000 43 0.8082 0.00000 44 1.0118 0.00000 45 1.3348 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.3374 2.00000 2 -31.3167 2.00000 3 -30.6740 2.00000 4 -30.6436 2.00000 5 -30.5922 2.00000 6 -29.5744 2.00000 7 -28.8008 2.00000 8 -28.5918 2.00000 9 -27.0073 2.00000 10 -21.1925 2.00000 11 -15.4225 2.00000 12 -14.0920 2.00000 13 -14.0303 2.00000 14 -13.7624 2.00000 15 -13.2204 2.00000 16 -12.8274 2.00000 17 -12.7634 2.00000 18 -12.1582 2.00000 19 -11.8869 2.00000 20 -11.5994 2.00000 21 -11.5098 2.00000 22 -11.4682 2.00000 23 -11.4277 2.00000 24 -11.0616 2.00000 25 -10.9510 2.00000 26 -10.8647 2.00000 27 -10.6831 2.00000 28 -10.4557 2.00000 29 -10.2235 2.00000 30 -9.8752 2.00000 31 -9.6894 2.00000 32 -9.1227 2.00000 33 -8.6954 2.00000 34 -8.5472 2.00000 35 -8.1842 2.00000 36 -8.0425 2.00000 37 -7.6935 2.00727 38 -7.4399 2.03973 39 -7.0528 -0.04584 40 -1.6623 0.00000 41 -1.0303 0.00000 42 0.1140 0.00000 43 0.8311 0.00000 44 0.8848 0.00000 45 1.2714 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.3375 2.00000 2 -31.3166 2.00000 3 -30.6739 2.00000 4 -30.6438 2.00000 5 -30.5922 2.00000 6 -29.5744 2.00000 7 -28.8009 2.00000 8 -28.5916 2.00000 9 -27.0073 2.00000 10 -21.1925 2.00000 11 -15.4227 2.00000 12 -14.0920 2.00000 13 -14.0298 2.00000 14 -13.7634 2.00000 15 -13.2212 2.00000 16 -12.8270 2.00000 17 -12.7628 2.00000 18 -12.1555 2.00000 19 -11.8845 2.00000 20 -11.6068 2.00000 21 -11.5102 2.00000 22 -11.4673 2.00000 23 -11.4244 2.00000 24 -11.0611 2.00000 25 -10.9510 2.00000 26 -10.8667 2.00000 27 -10.6824 2.00000 28 -10.4558 2.00000 29 -10.2240 2.00000 30 -9.8773 2.00000 31 -9.6907 2.00000 32 -9.1198 2.00000 33 -8.6958 2.00000 34 -8.5468 2.00000 35 -8.1833 2.00000 36 -8.0425 2.00000 37 -7.6943 2.00716 38 -7.4396 2.03935 39 -7.0538 -0.04462 40 -1.6479 0.00000 41 -0.9369 0.00000 42 -0.2223 0.00000 43 0.9554 0.00000 44 1.1034 0.00000 45 1.3396 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -33.3374 2.00000 2 -31.3163 2.00000 3 -30.6742 2.00000 4 -30.6435 2.00000 5 -30.5926 2.00000 6 -29.5745 2.00000 7 -28.8009 2.00000 8 -28.5916 2.00000 9 -27.0073 2.00000 10 -21.1925 2.00000 11 -15.4227 2.00000 12 -14.0918 2.00000 13 -14.0303 2.00000 14 -13.7623 2.00000 15 -13.2207 2.00000 16 -12.8276 2.00000 17 -12.7634 2.00000 18 -12.1583 2.00000 19 -11.8869 2.00000 20 -11.5990 2.00000 21 -11.5094 2.00000 22 -11.4678 2.00000 23 -11.4280 2.00000 24 -11.0615 2.00000 25 -10.9510 2.00000 26 -10.8650 2.00000 27 -10.6832 2.00000 28 -10.4559 2.00000 29 -10.2237 2.00000 30 -9.8753 2.00000 31 -9.6895 2.00000 32 -9.1229 2.00000 33 -8.6957 2.00000 34 -8.5472 2.00000 35 -8.1841 2.00000 36 -8.0425 2.00000 37 -7.6933 2.00731 38 -7.4395 2.03929 39 -7.0526 -0.04602 40 -1.6490 0.00000 41 -1.0333 0.00000 42 0.1268 0.00000 43 0.5532 0.00000 44 1.0754 0.00000 45 1.3736 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -33.3374 2.00000 2 -31.3164 2.00000 3 -30.6737 2.00000 4 -30.6436 2.00000 5 -30.5923 2.00000 6 -29.5744 2.00000 7 -28.8008 2.00000 8 -28.5917 2.00000 9 -27.0074 2.00000 10 -21.1924 2.00000 11 -15.4227 2.00000 12 -14.0918 2.00000 13 -14.0300 2.00000 14 -13.7632 2.00000 15 -13.2211 2.00000 16 -12.8270 2.00000 17 -12.7628 2.00000 18 -12.1554 2.00000 19 -11.8844 2.00000 20 -11.6067 2.00000 21 -11.5100 2.00000 22 -11.4671 2.00000 23 -11.4243 2.00000 24 -11.0612 2.00000 25 -10.9508 2.00000 26 -10.8668 2.00000 27 -10.6824 2.00000 28 -10.4560 2.00000 29 -10.2238 2.00000 30 -9.8769 2.00000 31 -9.6905 2.00000 32 -9.1199 2.00000 33 -8.6955 2.00000 34 -8.5470 2.00000 35 -8.1832 2.00000 36 -8.0421 2.00000 37 -7.6942 2.00717 38 -7.4394 2.03915 39 -7.0534 -0.04516 40 -1.6598 0.00000 41 -0.9045 0.00000 42 -0.1782 0.00000 43 0.9346 0.00000 44 1.0542 0.00000 45 1.2799 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -33.3374 2.00000 2 -31.3166 2.00000 3 -30.6738 2.00000 4 -30.6438 2.00000 5 -30.5923 2.00000 6 -29.5741 2.00000 7 -28.8007 2.00000 8 -28.5918 2.00000 9 -27.0073 2.00000 10 -21.1924 2.00000 11 -15.4226 2.00000 12 -14.0920 2.00000 13 -14.0300 2.00000 14 -13.7631 2.00000 15 -13.2214 2.00000 16 -12.8267 2.00000 17 -12.7627 2.00000 18 -12.1555 2.00000 19 -11.8843 2.00000 20 -11.6068 2.00000 21 -11.5103 2.00000 22 -11.4671 2.00000 23 -11.4246 2.00000 24 -11.0610 2.00000 25 -10.9508 2.00000 26 -10.8668 2.00000 27 -10.6824 2.00000 28 -10.4557 2.00000 29 -10.2239 2.00000 30 -9.8770 2.00000 31 -9.6908 2.00000 32 -9.1195 2.00000 33 -8.6957 2.00000 34 -8.5466 2.00000 35 -8.1832 2.00000 36 -8.0425 2.00000 37 -7.6947 2.00711 38 -7.4396 2.03939 39 -7.0527 -0.04591 40 -1.6476 0.00000 41 -0.9058 0.00000 42 -0.1814 0.00000 43 0.6961 0.00000 44 1.1881 0.00000 45 1.4774 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -33.3374 2.00000 2 -31.3165 2.00000 3 -30.6739 2.00000 4 -30.6435 2.00000 5 -30.5922 2.00000 6 -29.5742 2.00000 7 -28.8010 2.00000 8 -28.5917 2.00000 9 -27.0072 2.00000 10 -21.1925 2.00000 11 -15.4224 2.00000 12 -14.0919 2.00000 13 -14.0302 2.00000 14 -13.7624 2.00000 15 -13.2206 2.00000 16 -12.8275 2.00000 17 -12.7632 2.00000 18 -12.1581 2.00000 19 -11.8867 2.00000 20 -11.5994 2.00000 21 -11.5096 2.00000 22 -11.4680 2.00000 23 -11.4278 2.00000 24 -11.0616 2.00000 25 -10.9513 2.00000 26 -10.8648 2.00000 27 -10.6831 2.00000 28 -10.4556 2.00000 29 -10.2235 2.00000 30 -9.8753 2.00000 31 -9.6892 2.00000 32 -9.1229 2.00000 33 -8.6953 2.00000 34 -8.5471 2.00000 35 -8.1843 2.00000 36 -8.0424 2.00000 37 -7.6933 2.00730 38 -7.4394 2.03910 39 -7.0526 -0.04601 40 -1.6612 0.00000 41 -0.9982 0.00000 42 0.1337 0.00000 43 0.6603 0.00000 44 1.0158 0.00000 45 1.2116 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -33.3365 2.00000 2 -31.3157 2.00000 3 -30.6728 2.00000 4 -30.6426 2.00000 5 -30.5911 2.00000 6 -29.5734 2.00000 7 -28.7995 2.00000 8 -28.5907 2.00000 9 -27.0061 2.00000 10 -21.1921 2.00000 11 -15.4221 2.00000 12 -14.0912 2.00000 13 -14.0292 2.00000 14 -13.7625 2.00000 15 -13.2205 2.00000 16 -12.8260 2.00000 17 -12.7617 2.00000 18 -12.1548 2.00000 19 -11.8834 2.00000 20 -11.6057 2.00000 21 -11.5093 2.00000 22 -11.4661 2.00000 23 -11.4236 2.00000 24 -11.0604 2.00000 25 -10.9498 2.00000 26 -10.8659 2.00000 27 -10.6814 2.00000 28 -10.4546 2.00000 29 -10.2229 2.00000 30 -9.8761 2.00000 31 -9.6896 2.00000 32 -9.1188 2.00000 33 -8.6945 2.00000 34 -8.5455 2.00000 35 -8.1820 2.00000 36 -8.0410 2.00000 37 -7.6930 2.00735 38 -7.4383 2.03759 39 -7.0517 -0.04709 40 -1.6560 0.00000 41 -0.8760 0.00000 42 -0.1429 0.00000 43 0.7796 0.00000 44 1.1521 0.00000 45 1.4507 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 19.966 27.867 0.001 0.000 -0.001 0.002 0.000 -0.002 27.867 38.897 0.001 0.000 -0.001 0.002 0.000 -0.002 0.001 0.001 4.397 -0.001 0.001 8.206 -0.002 0.002 0.000 0.000 -0.001 4.400 0.000 -0.002 8.211 0.001 -0.001 -0.001 0.001 0.000 4.400 0.002 0.001 8.211 0.002 0.002 8.206 -0.002 0.002 15.323 -0.004 0.004 0.000 0.000 -0.002 8.211 0.001 -0.004 15.332 0.001 -0.002 -0.002 0.002 0.001 8.211 0.004 0.001 15.332 total augmentation occupancy for first ion, spin component: 1 13.213 -7.216 1.305 0.324 -0.591 -0.538 -0.126 0.243 -7.216 4.190 -0.887 -0.217 0.416 0.342 0.077 -0.158 1.305 -0.887 5.141 -0.546 0.794 -1.650 0.225 -0.348 0.324 -0.217 -0.546 6.615 0.053 0.226 -2.284 -0.027 -0.591 0.416 0.794 0.053 6.258 -0.348 -0.027 -2.127 -0.538 0.342 -1.650 0.226 -0.348 0.561 -0.090 0.145 -0.126 0.077 0.225 -2.284 -0.027 -0.090 0.825 0.011 0.243 -0.158 -0.348 -0.027 -2.127 0.145 0.011 0.759 ------------------------ 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 127.53040 3114.67911 -1274.29217 38.79728 -101.35207 -289.87975 Hartree 1943.71937 4864.18496 776.65330 -13.03744 -24.00681 -194.24111 E(xc) -407.74056 -408.37588 -408.91407 0.20006 -0.09451 -0.33949 Local -3140.42284 -9086.37959 -590.97780 -12.85962 120.98240 472.35262 n-local -305.66820 -308.41021 -301.28576 -0.07699 -0.60346 -0.67911 augment 149.04089 153.55536 150.51726 -0.97563 1.04457 1.31719 Kinetic 1601.92928 1647.54116 1620.54749 -10.89643 1.65554 11.73970 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.5330179 -3.1264689 -7.6731077 1.1512394 -2.3743368 0.2700327 in kB -18.4779399 -5.0091576 -12.2936792 1.8444897 -3.8041087 0.4326403 external PRESSURE = -11.9269256 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 ----------------------------------------------------------------------------------------------- 0.398E+02 -.314E+02 0.634E+01 -.396E+02 0.318E+02 -.627E+01 -.654E+00 -.297E-01 0.169E-01 -.201E-02 0.305E-02 -.130E-04 -.104E+02 0.510E+02 -.153E+02 0.106E+01 -.564E+02 0.165E+02 0.101E+02 0.469E+01 -.200E+01 0.320E-02 -.394E-02 0.729E-03 0.686E+02 -.462E+01 -.926E+02 -.840E+02 -.209E+02 0.112E+03 0.162E+02 0.257E+02 -.191E+02 -.642E-03 -.299E-02 0.873E-03 0.414E+02 -.200E+03 0.337E+03 -.385E+02 0.228E+03 -.382E+03 -.293E+01 -.282E+02 0.442E+02 -.500E-03 0.414E-02 -.184E-02 -.133E+03 -.202E+03 -.318E+03 0.157E+03 0.227E+03 0.355E+03 -.244E+02 -.254E+02 -.374E+02 0.101E-03 0.504E-02 0.199E-02 0.393E+03 -.461E+02 -.110E+03 -.442E+03 0.349E+02 0.125E+03 0.491E+02 0.112E+02 -.154E+02 -.290E-02 0.818E-03 0.709E-03 0.349E+03 -.554E+02 -.241E+03 -.383E+03 0.771E+02 0.263E+03 0.343E+02 -.206E+02 -.220E+02 -.443E-03 -.513E-02 0.537E-03 0.288E+02 0.285E+03 -.330E+03 -.270E+02 -.321E+03 0.366E+03 -.197E+01 0.343E+02 -.351E+02 0.482E-02 -.173E-03 -.160E-02 -.483E+03 -.158E+03 0.938E+02 0.533E+03 0.168E+03 -.109E+03 -.492E+02 -.103E+02 0.149E+02 0.102E-01 0.458E-03 -.309E-02 0.275E+03 0.199E+03 0.344E+03 -.302E+03 -.214E+03 -.380E+03 0.271E+02 0.137E+02 0.358E+02 0.215E-02 -.129E-02 0.857E-03 -.157E+03 -.214E+02 0.391E+03 0.182E+03 0.380E+02 -.414E+03 -.248E+02 -.148E+02 0.225E+02 0.565E-02 -.124E-01 0.840E-03 -.423E+03 0.189E+03 -.520E+02 0.443E+03 -.194E+03 0.529E+02 -.210E+02 0.459E+01 -.768E+00 0.876E-03 -.277E-02 0.281E-03 ----------------------------------------------------------------------------------------------- -.120E+02 0.519E+01 0.143E+02 0.000E+00 -.568E-13 0.426E-13 0.120E+02 -.519E+01 -.143E+02 0.205E-01 -.152E-01 0.271E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.07862 7.68530 5.31981 -0.409732 0.337105 0.088019 3.39725 3.54392 5.19637 0.755140 -0.750916 -0.873583 4.00908 6.12146 5.27383 0.797018 0.173772 0.575452 3.16506 8.50664 3.99015 -0.050284 0.111055 -0.400686 3.84439 8.44546 6.47448 0.040252 -0.065995 0.068169 1.60859 7.35948 5.76487 -0.092841 -0.035589 -0.112140 2.27977 4.42966 5.93266 0.219791 1.127653 0.058010 3.44104 2.44693 6.29329 -0.170262 -1.798163 1.420537 5.24686 6.52311 4.87744 0.300942 0.332002 0.048632 2.50956 3.02815 3.97234 -0.001515 -0.874458 -0.213006 4.30982 4.47883 4.14534 -0.526290 1.848808 -0.796563 5.35400 3.15858 5.23214 -0.862219 -0.405272 0.137158 ----------------------------------------------------------------------------------- total drift: 0.002629 -0.014850 -0.004368 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.1996517184 eV energy without entropy= -59.2416877856 energy(sigma->0) = -59.21366374 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.957 0.505 2.100 2 0.595 0.908 0.528 2.031 3 1.095 1.797 0.029 2.921 4 1.477 3.747 0.007 5.231 5 1.478 3.739 0.006 5.223 6 1.477 3.744 0.007 5.228 7 1.474 3.757 0.006 5.236 8 1.475 3.774 0.007 5.255 9 1.497 3.633 0.015 5.145 10 1.473 3.760 0.006 5.238 11 1.497 3.676 0.006 5.179 12 1.489 3.632 0.002 5.124 -------------------------------------------------- tot 15.66 37.12 1.12 53.91 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 201.486 User time (sec): 200.491 System time (sec): 0.996 Elapsed time (sec): 201.678 Maximum memory used (kb): 922876. Average memory used (kb): N/A Minor page faults: 197945 Major page faults: 0 Voluntary context switches: 4339