vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:13:04 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.302 0.759 0.539- 6 1.58 5 1.58 4 1.59 3 1.82 2 0.316 0.391 0.515- 8 1.61 10 1.61 7 1.63 11 1.73 3 2.13 3 0.378 0.594 0.527- 9 1.39 1 1.82 2 2.13 4 0.320 0.834 0.400- 1 1.59 5 0.387 0.834 0.650- 1 1.58 6 0.152 0.738 0.580- 1 1.58 7 0.196 0.462 0.600- 2 1.63 8 0.371 0.282 0.620- 2 1.61 9 0.509 0.628 0.495- 3 1.39 10 0.233 0.328 0.393- 2 1.61 11 0.460 0.406 0.420- 2 1.73 12 0.599 0.317 0.507- 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) 0.302285070 0.759083030 0.539051280 0.316235060 0.391037520 0.515442910 0.378301070 0.594266600 0.526559370 0.319928080 0.833679830 0.400231910 0.386767040 0.834150510 0.650154630 0.151537490 0.737886890 0.580165680 0.196259770 0.462397870 0.600197530 0.371267980 0.282150900 0.619980910 0.508987570 0.627886370 0.495276410 0.233405300 0.327598150 0.393240810 0.460114290 0.405740180 0.420431680 0.599315020 0.316873930 0.506537630 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) 0.30228507 0.75908303 0.53905128 0.31623506 0.39103752 0.51544291 0.37830107 0.59426660 0.52655937 0.31992808 0.83367983 0.40023191 0.38676704 0.83415051 0.65015463 0.15153749 0.73788689 0.58016568 0.19625977 0.46239787 0.60019753 0.37126798 0.28215090 0.61998091 0.50898757 0.62788637 0.49527641 0.23340530 0.32759815 0.39324081 0.46011429 0.40574018 0.42043168 0.59931502 0.31687393 0.50653763 position of ions in cartesian coordinates (Angst): 3.02285070 7.59083030 5.39051280 3.16235060 3.91037520 5.15442910 3.78301070 5.94266600 5.26559370 3.19928080 8.33679830 4.00231910 3.86767040 8.34150510 6.50154630 1.51537490 7.37886890 5.80165680 1.96259770 4.62397870 6.00197530 3.71267980 2.82150900 6.19980910 5.08987570 6.27886370 4.95276410 2.33405300 3.27598150 3.93240810 4.60114290 4.05740180 4.20431680 5.99315020 3.16873930 5.06537630 -------------------------------------------------------------------------------------------------------- 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 2272 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7905776E+03 (-0.2588786E+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 = 1795.69561004 -Hartree energ DENC = -7303.15944604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99103020 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00274967 eigenvalues EBANDS = -449.76619292 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.57761960 eV energy without entropy = 790.57486993 energy(sigma->0) = 790.57670304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6879340E+03 (-0.6692862E+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 = 1795.69561004 -Hartree energ DENC = -7303.15944604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99103020 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00417005 eigenvalues EBANDS = -1137.70165881 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.64357409 eV energy without entropy = 102.63940404 energy(sigma->0) = 102.64218407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1625129E+03 (-0.1617413E+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 = 1795.69561004 -Hartree energ DENC = -7303.15944604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99103020 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00513166 eigenvalues EBANDS = -1300.21549788 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.86930337 eV energy without entropy = -59.87443503 energy(sigma->0) = -59.87101393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.4818678E+01 (-0.4800503E+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 = 1795.69561004 -Hartree energ DENC = -7303.15944604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99103020 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01173984 eigenvalues EBANDS = -1305.04078438 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.68798169 eV energy without entropy = -64.69972153 energy(sigma->0) = -64.69189497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 884 total energy-change (2. order) :-0.8654364E-01 (-0.8634145E-01) number of electron 76.0000228 magnetization augmentation part 12.1003845 magnetization Broyden mixing: rms(total) = 0.20371E+01 rms(broyden)= 0.20329E+01 rms(prec ) = 0.25965E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7303.15944604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99103020 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163360 eigenvalues EBANDS = -1305.12722177 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.77452533 eV energy without entropy = -64.78615892 energy(sigma->0) = -64.77840319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.8374535E+00 (-0.1367235E+02) number of electron 76.0000139 magnetization augmentation part 10.9444205 magnetization Broyden mixing: rms(total) = 0.20362E+01 rms(broyden)= 0.20278E+01 rms(prec ) = 0.25822E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5018 0.5018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7406.06327456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96815453 PAW double counting = 6439.13760618 -6454.12865635 entropy T*S EENTRO = 0.02347173 eigenvalues EBANDS = -1206.97739420 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.61197884 eV energy without entropy = -65.63545058 energy(sigma->0) = -65.61980275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.6354343E+01 (-0.1370352E+01) number of electron 76.0000146 magnetization augmentation part 11.0535856 magnetization Broyden mixing: rms(total) = 0.11387E+01 rms(broyden)= 0.11378E+01 rms(prec ) = 0.14086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7868 0.7868 0.7868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7400.28982512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60178361 PAW double counting = 6897.36324660 -6911.21671994 entropy T*S EENTRO = 0.01255020 eigenvalues EBANDS = -1207.15678526 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25763608 eV energy without entropy = -59.27018628 energy(sigma->0) = -59.26181948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1454247E+01 (-0.3770628E+01) number of electron 76.0000216 magnetization augmentation part 11.3967473 magnetization Broyden mixing: rms(total) = 0.12354E+01 rms(broyden)= 0.12249E+01 rms(prec ) = 0.17734E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 1.5301 0.4836 0.4836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7399.13709242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61014317 PAW double counting = 7396.10720580 -7409.22246846 entropy T*S EENTRO = 0.01228706 eigenvalues EBANDS = -1210.51007194 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.71188296 eV energy without entropy = -60.72417002 energy(sigma->0) = -60.71597864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1885859E+01 (-0.7974802E+00) number of electron 76.0000157 magnetization augmentation part 11.0687868 magnetization Broyden mixing: rms(total) = 0.67714E+00 rms(broyden)= 0.66557E+00 rms(prec ) = 0.85050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8828 1.7976 0.8951 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7409.10806173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30293721 PAW double counting = 8087.84443454 -8100.63331066 entropy T*S EENTRO = 0.07160492 eigenvalues EBANDS = -1199.73174225 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.82602415 eV energy without entropy = -58.89762907 energy(sigma->0) = -58.84989246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1192941E+01 (-0.1988497E+01) number of electron 76.0000214 magnetization augmentation part 11.3233904 magnetization Broyden mixing: rms(total) = 0.11245E+01 rms(broyden)= 0.11169E+01 rms(prec ) = 0.16191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 2.0881 1.0262 0.5273 0.4737 0.4737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7409.31446305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28717328 PAW double counting = 8419.29464258 -8431.64490097 entropy T*S EENTRO = 0.01244865 eigenvalues EBANDS = -1201.08197973 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.01896541 eV energy without entropy = -60.03141406 energy(sigma->0) = -60.02311496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1332478E+01 (-0.3069808E+00) number of electron 76.0000180 magnetization augmentation part 11.1594359 magnetization Broyden mixing: rms(total) = 0.22826E+00 rms(broyden)= 0.21977E+00 rms(prec ) = 0.30651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 2.1779 1.0033 0.7268 0.4797 0.4797 0.4371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7412.57997823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57135057 PAW double counting = 8631.19504439 -8643.30202241 entropy T*S EENTRO = 0.04003402 eigenvalues EBANDS = -1197.03902966 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.68648749 eV energy without entropy = -58.72652151 energy(sigma->0) = -58.69983217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1511006E+00 (-0.1286768E+00) number of electron 76.0000153 magnetization augmentation part 11.0606576 magnetization Broyden mixing: rms(total) = 0.50750E+00 rms(broyden)= 0.50155E+00 rms(prec ) = 0.70607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8666 2.1682 1.0268 1.0268 0.5612 0.5612 0.3610 0.3610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.31312083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57397893 PAW double counting = 8664.43986195 -8676.50104990 entropy T*S EENTRO = 0.07138258 eigenvalues EBANDS = -1196.53675465 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.83758809 eV energy without entropy = -58.90897067 energy(sigma->0) = -58.86138228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.6679841E-01 (-0.1242601E+00) number of electron 76.0000184 magnetization augmentation part 11.1749163 magnetization Broyden mixing: rms(total) = 0.27542E+00 rms(broyden)= 0.26915E+00 rms(prec ) = 0.40653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 2.1364 1.6742 1.0456 0.5524 0.5524 0.5296 0.3470 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.52771076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58784739 PAW double counting = 8642.13952987 -8654.18619932 entropy T*S EENTRO = 0.05195498 eigenvalues EBANDS = -1196.26432568 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.77078968 eV energy without entropy = -58.82274466 energy(sigma->0) = -58.78810800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.5522213E-02 (-0.2582768E-01) number of electron 76.0000170 magnetization augmentation part 11.1223612 magnetization Broyden mixing: rms(total) = 0.95759E-01 rms(broyden)= 0.92574E-01 rms(prec ) = 0.11559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9273 2.1435 2.1435 1.0147 0.6858 0.6858 0.5062 0.5062 0.3302 0.3302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.78090928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59913276 PAW double counting = 8629.32193594 -8641.33351470 entropy T*S EENTRO = 0.05935250 eigenvalues EBANDS = -1196.07042295 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.77631189 eV energy without entropy = -58.83566439 energy(sigma->0) = -58.79609606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2116672E-01 (-0.1862105E-01) number of electron 76.0000181 magnetization augmentation part 11.1729409 magnetization Broyden mixing: rms(total) = 0.25028E+00 rms(broyden)= 0.24907E+00 rms(prec ) = 0.37874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9367 2.5906 1.9840 1.0351 0.8197 0.8197 0.5214 0.5214 0.4060 0.3347 0.3347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.60722529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57900972 PAW double counting = 8602.65881676 -8614.63394896 entropy T*S EENTRO = 0.06069319 eigenvalues EBANDS = -1196.28293786 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79747861 eV energy without entropy = -58.85817180 energy(sigma->0) = -58.81770967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.2249991E-01 (-0.2664998E-01) number of electron 76.0000167 magnetization augmentation part 11.1137308 magnetization Broyden mixing: rms(total) = 0.13890E+00 rms(broyden)= 0.13600E+00 rms(prec ) = 0.20152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9499 2.4849 2.4849 0.9978 0.9978 0.7802 0.7802 0.5163 0.5163 0.3374 0.3374 0.2158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.65926958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59923961 PAW double counting = 8604.75065068 -8616.70337180 entropy T*S EENTRO = 0.04978474 eigenvalues EBANDS = -1196.24012618 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.77497870 eV energy without entropy = -58.82476345 energy(sigma->0) = -58.79157362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1443684E-01 (-0.1261841E-01) number of electron 76.0000177 magnetization augmentation part 11.1563880 magnetization Broyden mixing: rms(total) = 0.14106E+00 rms(broyden)= 0.14011E+00 rms(prec ) = 0.21246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9615 2.6523 2.1911 1.4367 0.9308 0.9308 0.7482 0.7482 0.5136 0.5136 0.3354 0.3354 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.38114389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56792478 PAW double counting = 8577.64352192 -8589.59339047 entropy T*S EENTRO = 0.05991146 eigenvalues EBANDS = -1196.51435318 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78941554 eV energy without entropy = -58.84932700 energy(sigma->0) = -58.80938603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1978619E-02 (-0.1462503E-03) number of electron 76.0000177 magnetization augmentation part 11.1564072 magnetization Broyden mixing: rms(total) = 0.15297E+00 rms(broyden)= 0.15290E+00 rms(prec ) = 0.22761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9794 2.8528 2.2712 0.9872 0.9872 1.1907 1.0273 0.7554 0.7554 0.5135 0.5135 0.3359 0.3359 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.47121968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57925800 PAW double counting = 8582.12597618 -8594.08304824 entropy T*S EENTRO = 0.05815632 eigenvalues EBANDS = -1196.42467333 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78743692 eV energy without entropy = -58.84559324 energy(sigma->0) = -58.80682236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.5025801E-02 (-0.5203770E-02) number of electron 76.0000171 magnetization augmentation part 11.1292668 magnetization Broyden mixing: rms(total) = 0.45230E-01 rms(broyden)= 0.43267E-01 rms(prec ) = 0.62175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9956 2.9848 2.2300 1.4237 1.0463 1.0463 1.0243 0.7352 0.7352 0.8121 0.5112 0.5112 0.3358 0.3358 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.33815246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57829473 PAW double counting = 8580.46052407 -8592.41768415 entropy T*S EENTRO = 0.04683062 eigenvalues EBANDS = -1196.54033777 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78241112 eV energy without entropy = -58.82924174 energy(sigma->0) = -58.79802133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1051 total energy-change (2. order) :-0.1515633E-01 (-0.4835347E-02) number of electron 76.0000166 magnetization augmentation part 11.1046057 magnetization Broyden mixing: rms(total) = 0.19016E+00 rms(broyden)= 0.18946E+00 rms(prec ) = 0.28947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0143 2.8928 2.2120 2.2120 1.1272 1.1272 0.8984 0.8984 0.7137 0.7137 0.5132 0.5132 0.3360 0.3360 0.5147 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.30286521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57271838 PAW double counting = 8582.27929771 -8594.23772953 entropy T*S EENTRO = 0.04538066 eigenvalues EBANDS = -1196.58248329 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79756745 eV energy without entropy = -58.84294811 energy(sigma->0) = -58.81269434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.6711475E-02 (-0.1316660E-03) number of electron 76.0000166 magnetization augmentation part 11.1064662 magnetization Broyden mixing: rms(total) = 0.17540E+00 rms(broyden)= 0.17536E+00 rms(prec ) = 0.26512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0465 2.7308 2.7308 2.5176 1.3275 1.0345 0.9156 0.9156 0.7371 0.7371 0.7233 0.5138 0.5138 0.3359 0.3359 0.4690 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.32667146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57483602 PAW double counting = 8583.77070672 -8595.73219577 entropy T*S EENTRO = 0.04980653 eigenvalues EBANDS = -1196.55545184 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79085598 eV energy without entropy = -58.84066251 energy(sigma->0) = -58.80745815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.6690192E-02 (-0.1280676E-02) number of electron 76.0000168 magnetization augmentation part 11.1192479 magnetization Broyden mixing: rms(total) = 0.91650E-01 rms(broyden)= 0.91463E-01 rms(prec ) = 0.13292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 3.3995 2.5374 2.5374 1.8039 1.0833 1.0833 1.0698 0.8940 0.8940 0.7485 0.7485 0.5134 0.5134 0.3359 0.3359 0.4570 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.36288991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57437621 PAW double counting = 8585.91959309 -8597.88393484 entropy T*S EENTRO = 0.05626775 eigenvalues EBANDS = -1196.51569192 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78416578 eV energy without entropy = -58.84043353 energy(sigma->0) = -58.80292170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2886347E-02 (-0.9935937E-03) number of electron 76.0000171 magnetization augmentation part 11.1308366 magnetization Broyden mixing: rms(total) = 0.23903E-01 rms(broyden)= 0.22704E-01 rms(prec ) = 0.27202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1779 4.1076 3.1846 2.4671 1.8152 1.1118 1.1118 0.7601 0.7601 0.8601 0.8601 0.9603 0.8381 0.5132 0.5132 0.3359 0.3359 0.4610 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.35928194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57049319 PAW double counting = 8585.83768975 -8597.80348713 entropy T*S EENTRO = 0.05752411 eigenvalues EBANDS = -1196.51810394 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.78705213 eV energy without entropy = -58.84457624 energy(sigma->0) = -58.80622683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 793 total energy-change (2. order) :-0.4522681E-02 (-0.6961126E-04) number of electron 76.0000171 magnetization augmentation part 11.1335670 magnetization Broyden mixing: rms(total) = 0.13565E-01 rms(broyden)= 0.13192E-01 rms(prec ) = 0.16746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2024 5.1445 2.4379 2.4379 1.4733 1.4733 1.0931 1.0931 1.0848 1.0388 0.7473 0.7473 0.8573 0.8573 0.5134 0.5134 0.3359 0.3359 0.4561 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.34464083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56750182 PAW double counting = 8586.57040105 -8598.53687494 entropy T*S EENTRO = 0.05713427 eigenvalues EBANDS = -1196.53321001 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79157481 eV energy without entropy = -58.84870908 energy(sigma->0) = -58.81061957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1183881E-02 (-0.2582701E-04) number of electron 76.0000172 magnetization augmentation part 11.1347439 magnetization Broyden mixing: rms(total) = 0.12039E-01 rms(broyden)= 0.11893E-01 rms(prec ) = 0.18367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 5.6642 2.7175 2.0132 1.9110 1.9110 1.2053 1.2053 0.9775 0.9775 0.7483 0.7483 1.0148 0.8786 0.8786 0.5134 0.5134 0.3359 0.3359 0.4551 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.31597453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56650476 PAW double counting = 8585.60175788 -8597.56793899 entropy T*S EENTRO = 0.05571198 eigenvalues EBANDS = -1196.56093364 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79275869 eV energy without entropy = -58.84847068 energy(sigma->0) = -58.81132935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 817 total energy-change (2. order) :-0.2914761E-03 (-0.1500824E-04) number of electron 76.0000172 magnetization augmentation part 11.1356982 magnetization Broyden mixing: rms(total) = 0.16696E-01 rms(broyden)= 0.16644E-01 rms(prec ) = 0.24254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 6.3470 2.7226 2.2803 2.2803 2.0830 1.2279 1.2279 1.1361 1.1361 0.7484 0.7484 0.9526 0.8357 0.8357 0.8065 0.5134 0.5134 0.3359 0.3359 0.4550 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.27928268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56528470 PAW double counting = 8584.95189760 -8596.91748997 entropy T*S EENTRO = 0.05446042 eigenvalues EBANDS = -1196.59603407 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79305017 eV energy without entropy = -58.84751059 energy(sigma->0) = -58.81120364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) : 0.2466324E-04 (-0.1509457E-03) number of electron 76.0000171 magnetization augmentation part 11.1311321 magnetization Broyden mixing: rms(total) = 0.13346E-01 rms(broyden)= 0.13147E-01 rms(prec ) = 0.20240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 7.1113 2.9455 2.5127 2.1870 1.8154 1.8154 1.0741 1.0741 1.1785 0.9902 0.9902 0.7489 0.7489 0.8329 0.8329 0.7788 0.5134 0.5134 0.3359 0.3359 0.4552 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.27989996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56603032 PAW double counting = 8584.93421845 -8596.89976631 entropy T*S EENTRO = 0.05381872 eigenvalues EBANDS = -1196.59554055 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79302550 eV energy without entropy = -58.84684422 energy(sigma->0) = -58.81096508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1328964E-03 (-0.2571412E-04) number of electron 76.0000172 magnetization augmentation part 11.1329575 magnetization Broyden mixing: rms(total) = 0.17575E-02 rms(broyden)= 0.16817E-02 rms(prec ) = 0.23290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 7.1856 3.3277 2.5130 2.0307 2.0307 2.0641 1.0924 1.0924 1.1098 1.1098 0.7489 0.7489 0.9256 0.9256 0.8251 0.8251 0.5134 0.5134 0.6753 0.3359 0.3359 0.4552 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.28831672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56607147 PAW double counting = 8585.16633401 -8597.13211767 entropy T*S EENTRO = 0.05436068 eigenvalues EBANDS = -1196.58760401 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79315840 eV energy without entropy = -58.84751908 energy(sigma->0) = -58.81127863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3060973E-04 (-0.7731894E-06) number of electron 76.0000172 magnetization augmentation part 11.1332096 magnetization Broyden mixing: rms(total) = 0.91083E-03 rms(broyden)= 0.88192E-03 rms(prec ) = 0.12424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 7.5370 3.4369 2.0112 2.0112 2.3968 2.1903 1.4864 1.4864 1.0842 1.0842 0.7489 0.7489 1.0496 0.9326 0.9326 0.5134 0.5134 0.8025 0.8025 0.7066 0.3359 0.3359 0.4552 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.28981846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56596311 PAW double counting = 8585.27615450 -8597.24188029 entropy T*S EENTRO = 0.05463324 eigenvalues EBANDS = -1196.58635493 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79318901 eV energy without entropy = -58.84782225 energy(sigma->0) = -58.81140009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.1527375E-04 (-0.1605618E-05) number of electron 76.0000171 magnetization augmentation part 11.1327693 magnetization Broyden mixing: rms(total) = 0.21340E-02 rms(broyden)= 0.21224E-02 rms(prec ) = 0.31992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 7.7081 3.9427 2.6042 2.4067 2.0638 2.0638 1.3690 1.3690 1.3496 1.0847 1.0847 0.9430 0.9430 0.7489 0.7489 0.8101 0.8101 0.7569 0.7569 0.5134 0.5134 0.3359 0.3359 0.4552 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.28738435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56583929 PAW double counting = 8585.24689602 -8597.21239631 entropy T*S EENTRO = 0.05459500 eigenvalues EBANDS = -1196.58886776 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79320428 eV energy without entropy = -58.84779929 energy(sigma->0) = -58.81140262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 486 total energy-change (2. order) :-0.3615174E-05 (-0.5417137E-06) number of electron 76.0000171 magnetization augmentation part 11.1327693 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1795.69561004 -Hartree energ DENC = -7413.28814895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56580171 PAW double counting = 8585.20799200 -8597.17346547 entropy T*S EENTRO = 0.05468436 eigenvalues EBANDS = -1196.58818538 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.79320790 eV energy without entropy = -58.84789226 energy(sigma->0) = -58.81143602 -------------------------------------------------------------------------------------------------------- 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 -96.6279 2 -96.1332 3 -76.9880 4 -86.4880 5 -86.4459 6 -86.5281 7 -85.3054 8 -85.1680 9 -87.9217 10 -85.3373 11 -86.5555 12 -84.1710 E-fermi : -7.3261 XC(G=0): -2.1988 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5806 2.00000 2 -31.0957 2.00000 3 -30.4999 2.00000 4 -30.4482 2.00000 5 -30.4075 2.00000 6 -29.6864 2.00000 7 -29.2249 2.00000 8 -29.0632 2.00000 9 -26.6063 2.00000 10 -20.9999 2.00000 11 -15.1120 2.00000 12 -14.5916 2.00000 13 -13.6876 2.00000 14 -13.3338 2.00000 15 -12.9531 2.00000 16 -12.6824 2.00000 17 -12.5337 2.00000 18 -12.4221 2.00000 19 -11.9709 2.00000 20 -11.5044 2.00000 21 -11.4215 2.00000 22 -11.3283 2.00000 23 -11.3059 2.00000 24 -11.1852 2.00000 25 -10.7813 2.00000 26 -10.7512 2.00000 27 -10.5502 2.00000 28 -10.3232 2.00000 29 -10.2455 2.00000 30 -10.1223 2.00000 31 -9.9110 2.00000 32 -9.4788 2.00000 33 -9.2499 2.00000 34 -9.0814 2.00000 35 -8.5898 2.00000 36 -7.5472 2.06579 37 -7.5100 2.02921 38 -7.4645 1.91397 39 -7.1484 -0.01879 40 -1.8326 0.00000 41 -1.1872 0.00000 42 0.0245 0.00000 43 0.7739 0.00000 44 0.9789 0.00000 45 1.2597 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.5818 2.00000 2 -31.0971 2.00000 3 -30.5012 2.00000 4 -30.4495 2.00000 5 -30.4089 2.00000 6 -29.6874 2.00000 7 -29.2263 2.00000 8 -29.0647 2.00000 9 -26.6078 2.00000 10 -21.0002 2.00000 11 -15.1128 2.00000 12 -14.5922 2.00000 13 -13.6883 2.00000 14 -13.3349 2.00000 15 -12.9543 2.00000 16 -12.6835 2.00000 17 -12.5351 2.00000 18 -12.4230 2.00000 19 -11.9721 2.00000 20 -11.5057 2.00000 21 -11.4226 2.00000 22 -11.3297 2.00000 23 -11.3072 2.00000 24 -11.1863 2.00000 25 -10.7827 2.00000 26 -10.7524 2.00000 27 -10.5515 2.00000 28 -10.3246 2.00000 29 -10.2467 2.00000 30 -10.1236 2.00000 31 -9.9128 2.00000 32 -9.4805 2.00000 33 -9.2512 2.00000 34 -9.0830 2.00000 35 -8.5912 2.00000 36 -7.5490 2.06655 37 -7.5120 2.03223 38 -7.4665 1.92112 39 -7.1500 -0.01575 40 -1.8460 0.00000 41 -1.1577 0.00000 42 0.0317 0.00000 43 0.7811 0.00000 44 1.0291 0.00000 45 1.0676 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.5819 2.00000 2 -31.0968 2.00000 3 -30.5013 2.00000 4 -30.4495 2.00000 5 -30.4090 2.00000 6 -29.6875 2.00000 7 -29.2262 2.00000 8 -29.0649 2.00000 9 -26.6076 2.00000 10 -21.0002 2.00000 11 -15.1131 2.00000 12 -14.5924 2.00000 13 -13.6880 2.00000 14 -13.3347 2.00000 15 -12.9535 2.00000 16 -12.6842 2.00000 17 -12.5362 2.00000 18 -12.4227 2.00000 19 -11.9724 2.00000 20 -11.5072 2.00000 21 -11.4165 2.00000 22 -11.3304 2.00000 23 -11.3076 2.00000 24 -11.1868 2.00000 25 -10.7830 2.00000 26 -10.7530 2.00000 27 -10.5526 2.00000 28 -10.3249 2.00000 29 -10.2457 2.00000 30 -10.1238 2.00000 31 -9.9141 2.00000 32 -9.4805 2.00000 33 -9.2510 2.00000 34 -9.0825 2.00000 35 -8.5919 2.00000 36 -7.5486 2.06641 37 -7.5118 2.03206 38 -7.4662 1.92000 39 -7.1507 -0.01459 40 -1.8316 0.00000 41 -1.0540 0.00000 42 -0.3118 0.00000 43 0.8899 0.00000 44 1.0982 0.00000 45 1.2609 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -32.5819 2.00000 2 -31.0968 2.00000 3 -30.5014 2.00000 4 -30.4497 2.00000 5 -30.4091 2.00000 6 -29.6877 2.00000 7 -29.2259 2.00000 8 -29.0648 2.00000 9 -26.6077 2.00000 10 -21.0002 2.00000 11 -15.1127 2.00000 12 -14.5923 2.00000 13 -13.6883 2.00000 14 -13.3349 2.00000 15 -12.9546 2.00000 16 -12.6836 2.00000 17 -12.5351 2.00000 18 -12.4230 2.00000 19 -11.9725 2.00000 20 -11.5056 2.00000 21 -11.4226 2.00000 22 -11.3295 2.00000 23 -11.3068 2.00000 24 -11.1859 2.00000 25 -10.7827 2.00000 26 -10.7526 2.00000 27 -10.5514 2.00000 28 -10.3250 2.00000 29 -10.2468 2.00000 30 -10.1241 2.00000 31 -9.9125 2.00000 32 -9.4803 2.00000 33 -9.2515 2.00000 34 -9.0827 2.00000 35 -8.5910 2.00000 36 -7.5489 2.06654 37 -7.5118 2.03195 38 -7.4666 1.92138 39 -7.1497 -0.01633 40 -1.8352 0.00000 41 -1.1587 0.00000 42 0.0366 0.00000 43 0.5539 0.00000 44 1.0224 0.00000 45 1.3545 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -32.5818 2.00000 2 -31.0966 2.00000 3 -30.5014 2.00000 4 -30.4494 2.00000 5 -30.4090 2.00000 6 -29.6874 2.00000 7 -29.2260 2.00000 8 -29.0649 2.00000 9 -26.6076 2.00000 10 -21.0002 2.00000 11 -15.1129 2.00000 12 -14.5924 2.00000 13 -13.6881 2.00000 14 -13.3345 2.00000 15 -12.9535 2.00000 16 -12.6840 2.00000 17 -12.5362 2.00000 18 -12.4227 2.00000 19 -11.9723 2.00000 20 -11.5075 2.00000 21 -11.4166 2.00000 22 -11.3301 2.00000 23 -11.3074 2.00000 24 -11.1866 2.00000 25 -10.7832 2.00000 26 -10.7528 2.00000 27 -10.5522 2.00000 28 -10.3251 2.00000 29 -10.2457 2.00000 30 -10.1240 2.00000 31 -9.9138 2.00000 32 -9.4804 2.00000 33 -9.2504 2.00000 34 -9.0826 2.00000 35 -8.5919 2.00000 36 -7.5484 2.06629 37 -7.5118 2.03199 38 -7.4657 1.91818 39 -7.1511 -0.01366 40 -1.8412 0.00000 41 -1.0281 0.00000 42 -0.2780 0.00000 43 0.9574 0.00000 44 1.1226 0.00000 45 1.1811 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -32.5818 2.00000 2 -31.0970 2.00000 3 -30.5013 2.00000 4 -30.4494 2.00000 5 -30.4088 2.00000 6 -29.6877 2.00000 7 -29.2259 2.00000 8 -29.0647 2.00000 9 -26.6076 2.00000 10 -21.0002 2.00000 11 -15.1131 2.00000 12 -14.5923 2.00000 13 -13.6880 2.00000 14 -13.3345 2.00000 15 -12.9539 2.00000 16 -12.6839 2.00000 17 -12.5361 2.00000 18 -12.4224 2.00000 19 -11.9723 2.00000 20 -11.5073 2.00000 21 -11.4167 2.00000 22 -11.3304 2.00000 23 -11.3076 2.00000 24 -11.1868 2.00000 25 -10.7830 2.00000 26 -10.7528 2.00000 27 -10.5526 2.00000 28 -10.3248 2.00000 29 -10.2459 2.00000 30 -10.1238 2.00000 31 -9.9137 2.00000 32 -9.4804 2.00000 33 -9.2509 2.00000 34 -9.0825 2.00000 35 -8.5919 2.00000 36 -7.5484 2.06629 37 -7.5117 2.03190 38 -7.4657 1.91821 39 -7.1502 -0.01546 40 -1.8311 0.00000 41 -1.0286 0.00000 42 -0.2760 0.00000 43 0.7204 0.00000 44 1.0698 0.00000 45 1.1506 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -32.5818 2.00000 2 -31.0968 2.00000 3 -30.5011 2.00000 4 -30.4497 2.00000 5 -30.4090 2.00000 6 -29.6877 2.00000 7 -29.2260 2.00000 8 -29.0645 2.00000 9 -26.6076 2.00000 10 -21.0001 2.00000 11 -15.1127 2.00000 12 -14.5923 2.00000 13 -13.6881 2.00000 14 -13.3350 2.00000 15 -12.9545 2.00000 16 -12.6833 2.00000 17 -12.5347 2.00000 18 -12.4226 2.00000 19 -11.9724 2.00000 20 -11.5055 2.00000 21 -11.4225 2.00000 22 -11.3295 2.00000 23 -11.3074 2.00000 24 -11.1861 2.00000 25 -10.7825 2.00000 26 -10.7527 2.00000 27 -10.5514 2.00000 28 -10.3245 2.00000 29 -10.2469 2.00000 30 -10.1239 2.00000 31 -9.9124 2.00000 32 -9.4803 2.00000 33 -9.2513 2.00000 34 -9.0828 2.00000 35 -8.5916 2.00000 36 -7.5487 2.06645 37 -7.5116 2.03172 38 -7.4661 1.91966 39 -7.1503 -0.01520 40 -1.8445 0.00000 41 -1.1317 0.00000 42 0.0458 0.00000 43 0.6591 0.00000 44 0.9926 0.00000 45 1.2655 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -32.5809 2.00000 2 -31.0959 2.00000 3 -30.5003 2.00000 4 -30.4485 2.00000 5 -30.4078 2.00000 6 -29.6865 2.00000 7 -29.2250 2.00000 8 -29.0638 2.00000 9 -26.6062 2.00000 10 -20.9998 2.00000 11 -15.1126 2.00000 12 -14.5918 2.00000 13 -13.6873 2.00000 14 -13.3339 2.00000 15 -12.9530 2.00000 16 -12.6830 2.00000 17 -12.5350 2.00000 18 -12.4218 2.00000 19 -11.9715 2.00000 20 -11.5065 2.00000 21 -11.4157 2.00000 22 -11.3293 2.00000 23 -11.3068 2.00000 24 -11.1857 2.00000 25 -10.7820 2.00000 26 -10.7517 2.00000 27 -10.5511 2.00000 28 -10.3236 2.00000 29 -10.2447 2.00000 30 -10.1231 2.00000 31 -9.9127 2.00000 32 -9.4795 2.00000 33 -9.2497 2.00000 34 -9.0811 2.00000 35 -8.5910 2.00000 36 -7.5468 2.06556 37 -7.5103 2.02959 38 -7.4647 1.91451 39 -7.1490 -0.01778 40 -1.8380 0.00000 41 -1.0047 0.00000 42 -0.2469 0.00000 43 0.8057 0.00000 44 1.1502 0.00000 45 1.1925 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 19.951 27.846 0.003 -0.000 -0.002 0.006 -0.000 -0.004 27.846 38.868 0.005 -0.000 -0.003 0.009 -0.001 -0.005 0.003 0.005 4.391 -0.000 0.001 8.195 -0.001 0.002 -0.000 -0.000 -0.000 4.394 -0.000 -0.001 8.200 -0.000 -0.002 -0.003 0.001 -0.000 4.395 0.002 -0.000 8.201 0.006 0.009 8.195 -0.001 0.002 15.303 -0.001 0.004 -0.000 -0.001 -0.001 8.200 -0.000 -0.001 15.313 -0.000 -0.004 -0.005 0.002 -0.000 8.201 0.004 -0.000 15.315 total augmentation occupancy for first ion, spin component: 1 12.554 -6.780 1.103 0.197 -0.453 -0.471 -0.081 0.194 -6.780 3.892 -0.766 -0.130 0.318 0.309 0.051 -0.129 1.103 -0.766 4.847 -0.252 0.772 -1.526 0.106 -0.332 0.197 -0.130 -0.252 6.264 0.014 0.106 -2.144 -0.007 -0.453 0.318 0.772 0.014 6.250 -0.332 -0.007 -2.133 -0.471 0.309 -1.526 0.106 -0.332 0.507 -0.043 0.139 -0.081 0.051 0.106 -2.144 -0.007 -0.043 0.769 0.003 0.194 -0.129 -0.332 -0.007 -2.133 0.139 0.003 0.763 ------------------------ 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 727.82985 2507.49488 -1439.63403 -193.70005 67.73253 -275.18029 Hartree 2443.18891 4332.00816 638.09127 -179.17110 73.18850 -204.56238 E(xc) -406.62010 -407.20406 -407.74713 0.20999 0.03786 -0.40870 Local -4224.77011 -7957.93133 -294.72591 371.76774 -150.75019 482.16506 n-local -301.73028 -311.99970 -305.32142 -3.17080 -1.88504 3.09309 augment 145.93491 155.24548 151.34450 1.31939 2.08821 -1.58061 Kinetic 1584.78122 1648.35684 1625.05206 2.43739 9.98518 -3.91508 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3069589 -13.9511014 -12.8620302 -0.3074459 0.3970524 -0.3889213 in kB -18.1157533 -22.3521384 -20.6072532 -0.4925828 0.6361483 -0.6231209 external PRESSURE = -20.3583816 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 ----------------------------------------------------------------------------------------------- 0.390E+02 -.521E+02 -.613E+01 -.388E+02 0.517E+02 0.634E+01 -.142E+00 0.222E+00 -.216E+00 -.121E-02 0.264E-02 0.434E-04 0.441E+02 0.231E+02 -.592E+01 -.484E+02 -.294E+02 0.747E+01 0.473E+01 0.651E+01 -.113E+01 0.189E-02 -.285E-02 -.148E-02 0.814E+02 -.882E+01 -.542E+02 -.985E+02 -.773E+01 0.626E+02 0.171E+02 0.162E+02 -.859E+01 0.398E-03 -.300E-02 -.116E-02 0.219E+02 -.216E+03 0.339E+03 -.160E+02 0.240E+03 -.383E+03 -.606E+01 -.244E+02 0.445E+02 -.200E-03 0.303E-02 -.139E-02 -.146E+03 -.221E+03 -.307E+03 0.173E+03 0.245E+03 0.342E+03 -.275E+02 -.245E+02 -.356E+02 0.336E-03 0.355E-02 0.121E-02 0.384E+03 -.966E+02 -.107E+03 -.434E+03 0.890E+02 0.121E+03 0.497E+02 0.784E+01 -.139E+02 -.219E-02 0.133E-02 0.376E-03 0.350E+03 0.156E+02 -.236E+03 -.384E+03 0.153E+01 0.259E+03 0.336E+02 -.175E+02 -.238E+02 -.200E-02 -.319E-02 0.894E-04 -.296E+02 0.282E+03 -.320E+03 0.471E+02 -.314E+03 0.351E+03 -.180E+02 0.333E+02 -.313E+02 0.329E-02 -.669E-03 -.259E-02 -.459E+03 -.161E+03 0.729E+02 0.507E+03 0.169E+03 -.842E+02 -.481E+02 -.771E+01 0.114E+02 0.824E-02 -.167E-02 -.297E-02 0.270E+03 0.191E+03 0.322E+03 -.295E+03 -.211E+03 -.358E+03 0.246E+02 0.195E+02 0.364E+02 0.240E-02 -.957E-03 -.514E-03 -.170E+03 0.520E+02 0.348E+03 0.196E+03 -.469E+02 -.371E+03 -.264E+02 -.550E+01 0.229E+02 0.832E-02 -.932E-02 0.262E-02 -.385E+03 0.183E+03 -.434E+02 0.391E+03 -.187E+03 0.461E+02 -.586E+01 0.377E+01 -.295E+01 -.215E-02 0.577E-03 -.253E-02 ----------------------------------------------------------------------------------------------- 0.224E+01 -.787E+01 0.228E+01 0.227E-12 -.114E-12 0.000E+00 -.228E+01 0.788E+01 -.227E+01 0.171E-01 -.105E-01 -.830E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.02285 7.59083 5.39051 0.153202 -0.148609 -0.008387 3.16235 3.91038 5.15443 0.428401 0.222410 0.416780 3.78301 5.94267 5.26559 0.016684 -0.310153 -0.106831 3.19928 8.33680 4.00232 -0.179092 -0.174073 0.244226 3.86767 8.34151 6.50155 -0.270719 -0.079168 -0.107310 1.51537 7.37887 5.80166 0.143280 0.243444 -0.105805 1.96260 4.62398 6.00198 0.140398 -0.353062 -0.280827 3.71268 2.82151 6.19981 -0.560511 0.586592 -0.375471 5.08988 6.27886 4.95276 0.064870 0.075403 0.154372 2.33405 3.27598 3.93241 0.101320 0.242230 0.345623 4.60114 4.05740 4.20432 -0.228923 -0.353119 0.083874 5.99315 3.16874 5.06538 0.191089 0.048104 -0.260243 ----------------------------------------------------------------------------------- total drift: -0.014307 -0.000544 0.006667 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.7932079000 eV energy without entropy= -58.8478922648 energy(sigma->0) = -58.81143602 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.627 0.935 0.489 2.051 2 0.588 0.859 0.465 1.911 3 1.048 1.887 0.025 2.960 4 1.477 3.740 0.006 5.223 5 1.477 3.740 0.006 5.223 6 1.477 3.741 0.006 5.225 7 1.476 3.740 0.005 5.221 8 1.476 3.740 0.006 5.222 9 1.497 3.629 0.013 5.140 10 1.475 3.743 0.006 5.224 11 1.494 3.649 0.005 5.148 12 1.503 3.539 0.001 5.044 -------------------------------------------------- tot 15.62 36.94 1.03 53.59 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): 201.644 User time (sec): 200.540 System time (sec): 1.104 Elapsed time (sec): 201.775 Maximum memory used (kb): 919312. Average memory used (kb): N/A Minor page faults: 220430 Major page faults: 0 Voluntary context switches: 2773