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 01:56:19 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 0.747 0.540- 6 1.57 5 1.58 4 1.58 3 1.78 2 0.311 0.414 0.524- 8 1.59 10 1.60 7 1.62 3 1.80 11 2.01 3 0.371 0.584 0.524- 9 1.42 1 1.78 2 1.80 4 0.319 0.821 0.402- 1 1.58 5 0.386 0.821 0.651- 1 1.58 6 0.150 0.739 0.581- 1 1.57 7 0.178 0.460 0.604- 2 1.62 8 0.376 0.308 0.623- 2 1.59 9 0.506 0.615 0.497- 3 1.42 10 0.242 0.351 0.394- 2 1.60 11 0.477 0.385 0.415- 12 1.62 2 2.01 12 0.606 0.327 0.493- 11 1.62 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) 0.301837500 0.746989930 0.540233760 0.310861940 0.414218420 0.523770940 0.370842410 0.584147410 0.524050980 0.319086720 0.820658230 0.401507090 0.385650900 0.821410960 0.651438840 0.149997320 0.738794840 0.581138910 0.178206890 0.460278950 0.603728160 0.375748470 0.307931870 0.623295720 0.506384910 0.614789570 0.496972400 0.242306720 0.351007320 0.393533940 0.477191800 0.385438550 0.414972800 0.606288140 0.327085740 0.492627200 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) 0.30183750 0.74698993 0.54023376 0.31086194 0.41421842 0.52377094 0.37084241 0.58414741 0.52405098 0.31908672 0.82065823 0.40150709 0.38565090 0.82141096 0.65143884 0.14999732 0.73879484 0.58113891 0.17820689 0.46027895 0.60372816 0.37574847 0.30793187 0.62329572 0.50638491 0.61478957 0.49697240 0.24230672 0.35100732 0.39353394 0.47719180 0.38543855 0.41497280 0.60628814 0.32708574 0.49262720 position of ions in cartesian coordinates (Angst): 3.01837500 7.46989930 5.40233760 3.10861940 4.14218420 5.23770940 3.70842410 5.84147410 5.24050980 3.19086720 8.20658230 4.01507090 3.85650900 8.21410960 6.51438840 1.49997320 7.38794840 5.81138910 1.78206890 4.60278950 6.03728160 3.75748470 3.07931870 6.23295720 5.06384910 6.14789570 4.96972400 2.42306720 3.51007320 3.93533940 4.77191800 3.85438550 4.14972800 6.06288140 3.27085740 4.92627200 -------------------------------------------------------------------------------------------------------- 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 : 912 total energy-change (2. order) : 0.7937671E+03 (-0.2590394E+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 = 1896.79869236 -Hartree energ DENC = -7400.87539063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44198520 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00154824 eigenvalues EBANDS = -450.41051143 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 793.76709592 eV energy without entropy = 793.76864416 energy(sigma->0) = 793.76761200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6913784E+03 (-0.6721728E+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 = 1896.79869236 -Hartree energ DENC = -7400.87539063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44198520 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00148755 eigenvalues EBANDS = -1141.79197528 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.38866786 eV energy without entropy = 102.38718031 energy(sigma->0) = 102.38817201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1618410E+03 (-0.1613765E+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 = 1896.79869236 -Hartree energ DENC = -7400.87539063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44198520 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01085798 eigenvalues EBANDS = -1303.64230672 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45229315 eV energy without entropy = -59.46315113 energy(sigma->0) = -59.45591248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4592703E+01 (-0.4554925E+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 = 1896.79869236 -Hartree energ DENC = -7400.87539063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44198520 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161918 eigenvalues EBANDS = -1308.23577110 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.04499634 eV energy without entropy = -64.05661552 energy(sigma->0) = -64.04886940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.1007025E+00 (-0.1005457E+00) number of electron 76.0000085 magnetization augmentation part 11.8342914 magnetization Broyden mixing: rms(total) = 0.20282E+01 rms(broyden)= 0.20194E+01 rms(prec ) = 0.23329E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7400.87539063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44198520 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1308.33645078 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.14569882 eV energy without entropy = -64.15729520 energy(sigma->0) = -64.14956428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2576076E+01 (-0.4621883E+01) number of electron 76.0000049 magnetization augmentation part 11.5075138 magnetization Broyden mixing: rms(total) = 0.17748E+01 rms(broyden)= 0.17672E+01 rms(prec ) = 0.24549E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5909 0.5909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7484.13654176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07569224 PAW double counting = 6453.78043725 -6467.77251684 entropy T*S EENTRO = 0.01159716 eigenvalues EBANDS = -1226.05948661 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.56962241 eV energy without entropy = -61.58121957 energy(sigma->0) = -61.57348813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) : 0.9465381E+00 (-0.6598618E+01) number of electron 76.0000064 magnetization augmentation part 11.0661130 magnetization Broyden mixing: rms(total) = 0.11180E+01 rms(broyden)= 0.11071E+01 rms(prec ) = 0.13155E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 1.3798 0.3167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7500.18843144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17691679 PAW double counting = 6940.01431030 -6954.16247301 entropy T*S EENTRO = 0.02337123 eigenvalues EBANDS = -1210.01797432 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.62308431 eV energy without entropy = -60.64645554 energy(sigma->0) = -60.63087472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7292634E+00 (-0.1030633E+00) number of electron 76.0000066 magnetization augmentation part 11.0611679 magnetization Broyden mixing: rms(total) = 0.72140E+00 rms(broyden)= 0.72079E+00 rms(prec ) = 0.93139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0195 0.3730 0.9056 1.7797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7505.79115036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62515177 PAW double counting = 8042.88798500 -8055.99116693 entropy T*S EENTRO = 0.03326861 eigenvalues EBANDS = -1205.18910511 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.89382087 eV energy without entropy = -59.92708949 energy(sigma->0) = -59.90491041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.6748296E+00 (-0.1893548E+00) number of electron 76.0000065 magnetization augmentation part 11.0835816 magnetization Broyden mixing: rms(total) = 0.43812E+00 rms(broyden)= 0.43786E+00 rms(prec ) = 0.59497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9873 1.9808 0.9725 0.3539 0.6419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7508.10400071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87623980 PAW double counting = 8651.16514299 -8663.57725448 entropy T*S EENTRO = 0.01160627 eigenvalues EBANDS = -1203.12192125 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.21899124 eV energy without entropy = -59.23059751 energy(sigma->0) = -59.22286000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.1679851E+00 (-0.1237166E+00) number of electron 76.0000060 magnetization augmentation part 11.1700016 magnetization Broyden mixing: rms(total) = 0.23022E+00 rms(broyden)= 0.22409E+00 rms(prec ) = 0.30771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0139 2.0281 1.2906 0.3468 0.7020 0.7020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7508.87869324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90493467 PAW double counting = 8810.89790957 -8823.10237160 entropy T*S EENTRO = -0.00346381 eigenvalues EBANDS = -1202.40051787 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05100612 eV energy without entropy = -59.04754231 energy(sigma->0) = -59.04985152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) :-0.8510383E-01 (-0.9019048E-01) number of electron 76.0000064 magnetization augmentation part 11.1005029 magnetization Broyden mixing: rms(total) = 0.28439E+00 rms(broyden)= 0.28199E+00 rms(prec ) = 0.40646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 2.5025 1.6588 1.1047 0.3410 0.5959 0.5959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7509.18980747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90284499 PAW double counting = 8829.44981620 -8841.57210689 entropy T*S EENTRO = 0.03572602 eigenvalues EBANDS = -1202.29377895 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13610996 eV energy without entropy = -59.17183598 energy(sigma->0) = -59.14801863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1011 total energy-change (2. order) :-0.4007448E-01 (-0.1977435E+00) number of electron 76.0000055 magnetization augmentation part 11.2782207 magnetization Broyden mixing: rms(total) = 0.76799E+00 rms(broyden)= 0.76150E+00 rms(prec ) = 0.11000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0271 2.2211 1.8747 1.0207 0.8563 0.5614 0.3677 0.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7509.98062800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94939237 PAW double counting = 8839.86140256 -8851.92662817 entropy T*S EENTRO = -0.02094505 eigenvalues EBANDS = -1201.58997430 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17618444 eV energy without entropy = -59.15523940 energy(sigma->0) = -59.16920276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) : 0.1294509E+00 (-0.3116147E+00) number of electron 76.0000064 magnetization augmentation part 11.0972357 magnetization Broyden mixing: rms(total) = 0.29785E+00 rms(broyden)= 0.28471E+00 rms(prec ) = 0.41183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0565 2.4691 1.9814 0.9933 0.9065 0.9065 0.5933 0.3541 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7510.94921618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04588798 PAW double counting = 8834.80566472 -8846.89250388 entropy T*S EENTRO = 0.04868439 eigenvalues EBANDS = -1200.63644667 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.04673351 eV energy without entropy = -59.09541789 energy(sigma->0) = -59.06296164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 798 total energy-change (2. order) :-0.3600948E-01 (-0.1259997E-01) number of electron 76.0000063 magnetization augmentation part 11.1285596 magnetization Broyden mixing: rms(total) = 0.94610E-01 rms(broyden)= 0.94582E-01 rms(prec ) = 0.13589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9633 2.4672 1.9686 1.0317 0.8641 0.8641 0.5778 0.3498 0.2733 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.26175034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01247821 PAW double counting = 8830.15753843 -8842.22828756 entropy T*S EENTRO = 0.02581759 eigenvalues EBANDS = -1200.31973547 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08274299 eV energy without entropy = -59.10856058 energy(sigma->0) = -59.09134885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.5798145E-03 (-0.1396588E-02) number of electron 76.0000062 magnetization augmentation part 11.1412232 magnetization Broyden mixing: rms(total) = 0.18600E-01 rms(broyden)= 0.16722E-01 rms(prec ) = 0.24524E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0396 2.4863 2.0657 1.1927 0.9070 0.9070 0.8698 0.7564 0.6027 0.3556 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.29633834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01094909 PAW double counting = 8829.46556603 -8841.53247525 entropy T*S EENTRO = 0.01476120 eigenvalues EBANDS = -1200.27582205 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08216317 eV energy without entropy = -59.09692437 energy(sigma->0) = -59.08708357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) :-0.6915711E-02 (-0.1404368E-02) number of electron 76.0000061 magnetization augmentation part 11.1561759 magnetization Broyden mixing: rms(total) = 0.74031E-01 rms(broyden)= 0.73263E-01 rms(prec ) = 0.10627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 2.6441 2.6441 1.6622 1.1112 0.8885 0.8885 0.8811 0.6405 0.6405 0.3555 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.45230153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00810559 PAW double counting = 8824.46995243 -8836.52791210 entropy T*S EENTRO = 0.00329114 eigenvalues EBANDS = -1200.12141057 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08907888 eV energy without entropy = -59.09237003 energy(sigma->0) = -59.09017593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) : 0.1542720E-02 (-0.6701229E-03) number of electron 76.0000062 magnetization augmentation part 11.1461863 magnetization Broyden mixing: rms(total) = 0.16271E-01 rms(broyden)= 0.15810E-01 rms(prec ) = 0.23172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 2.5538 2.0604 1.8832 1.4401 0.9475 0.9475 0.9509 0.9509 0.6219 0.6219 0.3555 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.64586681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01070598 PAW double counting = 8821.36886017 -8833.42072798 entropy T*S EENTRO = 0.00978965 eigenvalues EBANDS = -1199.94149333 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08753616 eV energy without entropy = -59.09732581 energy(sigma->0) = -59.09079938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.2621358E-02 (-0.2169313E-03) number of electron 76.0000061 magnetization augmentation part 11.1518623 magnetization Broyden mixing: rms(total) = 0.49526E-01 rms(broyden)= 0.49452E-01 rms(prec ) = 0.71654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 2.4959 2.4959 1.6731 1.6731 1.0891 1.0891 0.8812 0.8812 0.8953 0.6253 0.6253 0.3555 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.70827531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00972356 PAW double counting = 8822.87886666 -8834.92918728 entropy T*S EENTRO = 0.00559869 eigenvalues EBANDS = -1199.87807997 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09015752 eV energy without entropy = -59.09575621 energy(sigma->0) = -59.09202375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) : 0.1111868E-02 (-0.3460690E-03) number of electron 76.0000062 magnetization augmentation part 11.1445981 magnetization Broyden mixing: rms(total) = 0.76348E-02 rms(broyden)= 0.65462E-02 rms(prec ) = 0.95011E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2214 3.1850 2.5416 1.9361 1.4657 1.4657 0.9237 0.9237 0.9438 0.9438 0.9331 0.6150 0.6150 0.3555 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.77851259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01056943 PAW double counting = 8823.49228986 -8835.54423564 entropy T*S EENTRO = 0.01119893 eigenvalues EBANDS = -1199.81155179 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08904565 eV energy without entropy = -59.10024458 energy(sigma->0) = -59.09277863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1575410E-02 (-0.1179331E-04) number of electron 76.0000062 magnetization augmentation part 11.1437836 magnetization Broyden mixing: rms(total) = 0.22451E-02 rms(broyden)= 0.18795E-02 rms(prec ) = 0.29296E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2698 3.7170 2.5459 1.8496 1.8496 1.3568 1.3568 0.9757 0.9757 0.8486 0.8486 0.8779 0.6188 0.6188 0.3555 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.86520351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01134526 PAW double counting = 8823.17435886 -8835.22770858 entropy T*S EENTRO = 0.01175405 eigenvalues EBANDS = -1199.72636328 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09062106 eV energy without entropy = -59.10237511 energy(sigma->0) = -59.09453908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.2905135E-03 (-0.8144667E-05) number of electron 76.0000062 magnetization augmentation part 11.1428444 magnetization Broyden mixing: rms(total) = 0.43429E-02 rms(broyden)= 0.42549E-02 rms(prec ) = 0.61201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 5.1512 2.4610 2.0717 2.0717 1.3567 1.1970 1.1970 1.0639 0.8875 0.8875 0.8832 0.8832 0.6177 0.6177 0.3555 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.88501511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01064140 PAW double counting = 8823.29239512 -8835.34654102 entropy T*S EENTRO = 0.01257618 eigenvalues EBANDS = -1199.70616429 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09091158 eV energy without entropy = -59.10348776 energy(sigma->0) = -59.09510364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.8441196E-04 (-0.2435653E-05) number of electron 76.0000062 magnetization augmentation part 11.1433590 magnetization Broyden mixing: rms(total) = 0.12137E-02 rms(broyden)= 0.12049E-02 rms(prec ) = 0.17158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 5.8971 2.6542 2.6542 2.0062 2.0062 1.0852 1.0852 1.1103 1.1103 0.9051 0.9051 0.8813 0.8813 0.6174 0.6174 0.3555 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.89668273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01049020 PAW double counting = 8823.37230901 -8835.42690799 entropy T*S EENTRO = 0.01216932 eigenvalues EBANDS = -1199.69356995 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09099599 eV energy without entropy = -59.10316531 energy(sigma->0) = -59.09505243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.6870782E-04 (-0.3043268E-05) number of electron 76.0000062 magnetization augmentation part 11.1439763 magnetization Broyden mixing: rms(total) = 0.26388E-02 rms(broyden)= 0.26069E-02 rms(prec ) = 0.37690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 6.6894 2.9229 2.5078 1.9700 1.9700 1.3250 1.1563 1.1563 1.0977 0.9126 0.9126 0.2523 0.3555 0.8729 0.8729 0.6174 0.6174 0.8670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.89706836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01019009 PAW double counting = 8823.64397431 -8835.69866701 entropy T*S EENTRO = 0.01167808 eigenvalues EBANDS = -1199.69236795 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09106470 eV energy without entropy = -59.10274278 energy(sigma->0) = -59.09495739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 476 total energy-change (2. order) :-0.1476197E-04 (-0.4587894E-06) number of electron 76.0000062 magnetization augmentation part 11.1437629 magnetization Broyden mixing: rms(total) = 0.13418E-02 rms(broyden)= 0.13408E-02 rms(prec ) = 0.19341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5713 7.1821 3.1517 2.5506 2.2318 1.8806 1.8806 0.2523 0.3555 1.1654 1.1654 1.1028 1.1028 0.9207 0.9207 0.6174 0.6174 0.9101 0.9101 0.9372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.89758465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01011801 PAW double counting = 8823.51933618 -8835.57395743 entropy T*S EENTRO = 0.01183746 eigenvalues EBANDS = -1199.69202517 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09107946 eV energy without entropy = -59.10291692 energy(sigma->0) = -59.09502528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1612556E-04 (-0.6197598E-06) number of electron 76.0000062 magnetization augmentation part 11.1434872 magnetization Broyden mixing: rms(total) = 0.36181E-03 rms(broyden)= 0.31471E-03 rms(prec ) = 0.45486E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5813 7.4430 3.5794 2.4038 2.1195 2.1195 2.1241 1.1751 1.1751 1.1478 1.1478 0.2523 0.3555 0.9253 0.9253 0.8872 0.8872 0.6174 0.6174 0.8834 0.8388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.89877669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01014609 PAW double counting = 8823.44438161 -8835.49895924 entropy T*S EENTRO = 0.01205122 eigenvalues EBANDS = -1199.69113471 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09109558 eV energy without entropy = -59.10314680 energy(sigma->0) = -59.09511266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.5403837E-05 (-0.3244139E-07) number of electron 76.0000062 magnetization augmentation part 11.1434872 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1896.79869236 -Hartree energ DENC = -7511.89908510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01015789 PAW double counting = 8823.46645660 -8835.52101805 entropy T*S EENTRO = 0.01206799 eigenvalues EBANDS = -1199.69087646 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09110099 eV energy without entropy = -59.10316897 energy(sigma->0) = -59.09512365 -------------------------------------------------------------------------------------------------------- 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 -96.2344 2 -95.8840 3 -76.2761 4 -86.1255 5 -86.1156 6 -86.1808 7 -85.1100 8 -85.3594 9 -87.1338 10 -85.5404 11 -87.1666 12 -86.0124 E-fermi : -7.0728 XC(G=0): -2.1788 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7011 2.00000 2 -31.1157 2.00000 3 -30.7892 2.00000 4 -30.1492 2.00000 5 -30.0972 2.00000 6 -29.9779 2.00000 7 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0.00583 0.02338 -0.30263 Local -4702.29026 -7430.05955 -547.29624 587.23328 -238.52918 542.07173 n-local -300.97437 -309.64815 -309.16511 -2.13655 -1.81436 4.41980 augment 144.08203 155.96664 152.13762 1.86212 1.95377 -3.06884 Kinetic 1577.97143 1650.23759 1638.47675 7.01370 8.93214 -11.65094 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9914744 -12.4557058 -11.1812166 0.0078176 0.0247523 -0.3957450 in kB -17.6102911 -19.9562494 -17.9142918 0.0125252 0.0396575 -0.6340537 external PRESSURE = -18.4936108 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 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-.139E-01 -.106E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.01837 7.46990 5.40234 0.038148 -0.259744 -0.006837 3.10862 4.14218 5.23771 -0.073221 -0.239254 0.398355 3.70842 5.84147 5.24051 0.074374 -0.000474 -0.050804 3.19087 8.20658 4.01507 -0.031898 0.065084 -0.000683 3.85651 8.21411 6.51439 -0.023935 0.060625 0.013280 1.49997 7.38795 5.81139 -0.017149 0.025109 -0.052231 1.78207 4.60279 6.03728 0.031666 0.047991 -0.036498 3.75748 3.07932 6.23296 -0.205107 0.233368 -0.008458 5.06385 6.14790 4.96972 0.001539 -0.082738 0.074171 2.42307 3.51007 3.93534 0.237768 0.138767 -0.028461 4.77192 3.85439 4.14973 0.067228 -0.122467 -0.100863 6.06288 3.27086 4.92627 -0.099412 0.133733 -0.200971 ----------------------------------------------------------------------------------- total drift: 0.017138 0.016206 -0.016270 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.0911009875 eV energy without entropy= -59.1031689733 energy(sigma->0) = -59.09512365 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.950 0.507 2.082 2 0.602 0.902 0.482 1.985 3 1.000 2.020 0.022 3.042 4 1.476 3.747 0.006 5.229 5 1.476 3.747 0.006 5.229 6 1.476 3.747 0.006 5.229 7 1.474 3.749 0.006 5.229 8 1.475 3.748 0.006 5.230 9 1.495 3.634 0.012 5.141 10 1.476 3.742 0.006 5.224 11 1.504 3.573 0.005 5.083 12 1.511 3.517 0.004 5.032 -------------------------------------------------- tot 15.59 37.08 1.07 53.73 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): 197.661 User time (sec): 196.549 System time (sec): 1.112 Elapsed time (sec): 197.923 Maximum memory used (kb): 922568. Average memory used (kb): N/A Minor page faults: 186994 Major page faults: 0 Voluntary context switches: 5197