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 2024.09.30 01:19:43 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.468 0.238 0.479- 5 1.64 6 1.64 2 0.540 0.476 0.374- 6 1.64 8 1.65 3 0.331 0.374 0.666- 5 1.64 7 1.65 4 0.278 0.633 0.600- 18 0.96 7 1.66 5 0.329 0.243 0.568- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.594 0.333 0.432- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.264 0.516 0.716- 13 1.49 14 1.49 3 1.65 4 1.66 8 0.532 0.641 0.377- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.326 0.120 0.652- 5 1.49 10 0.213 0.248 0.474- 5 1.49 11 0.663 0.261 0.322- 6 1.49 12 0.684 0.356 0.549- 6 1.49 13 0.118 0.496 0.738- 7 1.49 14 0.337 0.558 0.839- 7 1.49 15 0.393 0.686 0.352- 8 1.48 16 0.622 0.695 0.271- 8 1.49 17 0.579 0.692 0.510- 8 1.50 18 0.340 0.706 0.613- 4 0.96 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) 0.467601910 0.238094610 0.479084420 0.539808520 0.476120600 0.374249080 0.330582510 0.373964700 0.666381470 0.278032870 0.633200840 0.599550060 0.329302990 0.242618570 0.567508260 0.593513340 0.332603920 0.432184380 0.264003230 0.516125750 0.715833930 0.532494230 0.640675770 0.376855670 0.325715400 0.120201280 0.651578210 0.213421540 0.248239450 0.474263090 0.662981850 0.261115620 0.322101190 0.684278900 0.355698870 0.548578430 0.118145140 0.495987020 0.737727750 0.336620140 0.558440610 0.838962900 0.393409810 0.686446700 0.352373290 0.621983270 0.695491220 0.270798880 0.578514100 0.691647350 0.510119600 0.339676350 0.705845120 0.612907390 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 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- 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= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 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 = 4 4 10 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 = 605.4 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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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) 0.46760191 0.23809461 0.47908442 0.53980852 0.47612060 0.37424908 0.33058251 0.37396470 0.66638147 0.27803287 0.63320084 0.59955006 0.32930299 0.24261857 0.56750826 0.59351334 0.33260392 0.43218438 0.26400323 0.51612575 0.71583393 0.53249423 0.64067577 0.37685567 0.32571540 0.12020128 0.65157821 0.21342154 0.24823945 0.47426309 0.66298185 0.26111562 0.32210119 0.68427890 0.35569887 0.54857843 0.11814514 0.49598702 0.73772775 0.33662014 0.55844061 0.83896290 0.39340981 0.68644670 0.35237329 0.62198327 0.69549122 0.27079888 0.57851410 0.69164735 0.51011960 0.33967635 0.70584512 0.61290739 position of ions in cartesian coordinates (Angst): 4.67601910 2.38094610 4.79084420 5.39808520 4.76120600 3.74249080 3.30582510 3.73964700 6.66381470 2.78032870 6.33200840 5.99550060 3.29302990 2.42618570 5.67508260 5.93513340 3.32603920 4.32184380 2.64003230 5.16125750 7.15833930 5.32494230 6.40675770 3.76855670 3.25715400 1.20201280 6.51578210 2.13421540 2.48239450 4.74263090 6.62981850 2.61115620 3.22101190 6.84278900 3.55698870 5.48578430 1.18145140 4.95987020 7.37727750 3.36620140 5.58440610 8.38962900 3.93409810 6.86446700 3.52373290 6.21983270 6.95491220 2.70798880 5.78514100 6.91647350 5.10119600 3.39676350 7.05845120 6.12907390 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. 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 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4057 (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 : 632 total energy-change (2. order) : 0.3648927E+03 (-0.1432827E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2695.01372561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89893225 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00059880 eigenvalues EBANDS = -273.45555694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.89272603 eV energy without entropy = 364.89332484 energy(sigma->0) = 364.89292563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3608172E+03 (-0.3461387E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2695.01372561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89893225 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00417651 eigenvalues EBANDS = -634.27754558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.07551271 eV energy without entropy = 4.07133620 energy(sigma->0) = 4.07412054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9967243E+02 (-0.9934270E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2695.01372561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89893225 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01892723 eigenvalues EBANDS = -733.96472726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59691825 eV energy without entropy = -95.61584548 energy(sigma->0) = -95.60322733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4586139E+01 (-0.4575491E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2695.01372561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89893225 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02544449 eigenvalues EBANDS = -738.55738337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18305710 eV energy without entropy = -100.20850159 energy(sigma->0) = -100.19153860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8962103E-01 (-0.8957878E-01) number of electron 50.0000019 magnetization augmentation part 2.6736138 magnetization Broyden mixing: rms(total) = 0.22209E+01 rms(broyden)= 0.22198E+01 rms(prec ) = 0.27315E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2695.01372561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89893225 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02499775 eigenvalues EBANDS = -738.64655766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27267814 eV energy without entropy = -100.29767588 energy(sigma->0) = -100.28101072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8610709E+01 (-0.3094410E+01) number of electron 50.0000017 magnetization augmentation part 2.1118769 magnetization Broyden mixing: rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01 rms(prec ) = 0.13025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1675 1.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2798.01508610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64748768 PAW double counting = 3102.04266118 -3040.45628938 entropy T*S EENTRO = 0.02077039 eigenvalues EBANDS = -632.27552111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66196901 eV energy without entropy = -91.68273940 energy(sigma->0) = -91.66889247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8190192E+00 (-0.1825175E+00) number of electron 50.0000015 magnetization augmentation part 2.0240484 magnetization Broyden mixing: rms(total) = 0.48318E+00 rms(broyden)= 0.48312E+00 rms(prec ) = 0.59054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 1.1406 1.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2824.31226311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73632740 PAW double counting = 4725.44553554 -4663.97403662 entropy T*S EENTRO = 0.01928559 eigenvalues EBANDS = -607.13180691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84294977 eV energy without entropy = -90.86223536 energy(sigma->0) = -90.84937830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3851184E+00 (-0.5557068E-01) number of electron 50.0000015 magnetization augmentation part 2.0470347 magnetization Broyden mixing: rms(total) = 0.16905E+00 rms(broyden)= 0.16904E+00 rms(prec ) = 0.23116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.2025 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2839.36200599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96923324 PAW double counting = 5430.42638943 -5368.95732774 entropy T*S EENTRO = 0.01837310 eigenvalues EBANDS = -592.92650177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45783140 eV energy without entropy = -90.47620450 energy(sigma->0) = -90.46395576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8962337E-01 (-0.1385631E-01) number of electron 50.0000015 magnetization augmentation part 2.0506152 magnetization Broyden mixing: rms(total) = 0.43278E-01 rms(broyden)= 0.43255E-01 rms(prec ) = 0.86910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 2.3721 1.1083 1.1083 1.4712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2855.61805702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00846624 PAW double counting = 5737.65901397 -5676.24621972 entropy T*S EENTRO = 0.01808939 eigenvalues EBANDS = -577.56350923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36820803 eV energy without entropy = -90.38629742 energy(sigma->0) = -90.37423783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6266626E-02 (-0.4803291E-02) number of electron 50.0000015 magnetization augmentation part 2.0396285 magnetization Broyden mixing: rms(total) = 0.32389E-01 rms(broyden)= 0.32376E-01 rms(prec ) = 0.55138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 2.2802 2.2802 0.9119 1.1189 1.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2864.58043489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38198570 PAW double counting = 5772.00157618 -5710.60342132 entropy T*S EENTRO = 0.01740180 eigenvalues EBANDS = -568.95305722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36194141 eV energy without entropy = -90.37934321 energy(sigma->0) = -90.36774201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3676931E-02 (-0.7361310E-03) number of electron 50.0000015 magnetization augmentation part 2.0419086 magnetization Broyden mixing: rms(total) = 0.14420E-01 rms(broyden)= 0.14418E-01 rms(prec ) = 0.33211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5523 2.6998 1.9283 1.0342 1.1798 1.2359 1.2359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2865.66231228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33357803 PAW double counting = 5719.37680555 -5657.94559278 entropy T*S EENTRO = 0.01734982 eigenvalues EBANDS = -567.85945502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36561834 eV energy without entropy = -90.38296815 energy(sigma->0) = -90.37140161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3373492E-02 (-0.7221700E-03) number of electron 50.0000015 magnetization augmentation part 2.0461278 magnetization Broyden mixing: rms(total) = 0.13155E-01 rms(broyden)= 0.13145E-01 rms(prec ) = 0.23547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 2.6414 2.6414 0.9541 1.1401 1.1401 1.0930 1.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2868.16607887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40628431 PAW double counting = 5717.71354814 -5656.26894576 entropy T*S EENTRO = 0.01745189 eigenvalues EBANDS = -565.44525988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36899183 eV energy without entropy = -90.38644372 energy(sigma->0) = -90.37480913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2736107E-02 (-0.1574439E-03) number of electron 50.0000015 magnetization augmentation part 2.0451155 magnetization Broyden mixing: rms(total) = 0.80596E-02 rms(broyden)= 0.80584E-02 rms(prec ) = 0.15250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6645 3.3899 2.5147 2.1366 0.9336 1.0920 1.0920 1.0787 1.0787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2868.97414211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38658534 PAW double counting = 5697.29403383 -5635.84564307 entropy T*S EENTRO = 0.01721286 eigenvalues EBANDS = -564.62378312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37172794 eV energy without entropy = -90.38894079 energy(sigma->0) = -90.37746556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3053536E-02 (-0.1352728E-03) number of electron 50.0000015 magnetization augmentation part 2.0437051 magnetization Broyden mixing: rms(total) = 0.58539E-02 rms(broyden)= 0.58510E-02 rms(prec ) = 0.93499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7149 4.3663 2.4319 2.4319 1.1415 1.1415 1.0516 0.8811 0.9942 0.9942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2870.50220064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42680513 PAW double counting = 5709.76583019 -5648.31825884 entropy T*S EENTRO = 0.01706074 eigenvalues EBANDS = -563.13802639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37478147 eV energy without entropy = -90.39184221 energy(sigma->0) = -90.38046838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2262952E-02 (-0.3955826E-04) number of electron 50.0000015 magnetization augmentation part 2.0427589 magnetization Broyden mixing: rms(total) = 0.43735E-02 rms(broyden)= 0.43722E-02 rms(prec ) = 0.65142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7670 5.1308 2.6715 2.2917 1.0630 1.0630 1.4089 1.0828 1.0828 0.9377 0.9377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2871.02838460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44017729 PAW double counting = 5714.37828045 -5652.93364909 entropy T*S EENTRO = 0.01708258 eigenvalues EBANDS = -562.62455940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37704442 eV energy without entropy = -90.39412700 energy(sigma->0) = -90.38273862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1377567E-02 (-0.6583107E-04) number of electron 50.0000015 magnetization augmentation part 2.0446129 magnetization Broyden mixing: rms(total) = 0.32581E-02 rms(broyden)= 0.32542E-02 rms(prec ) = 0.46356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8673 5.8354 2.9344 2.6324 1.7923 1.0274 1.0274 1.1508 1.1508 1.1881 0.9258 0.8750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2870.92222985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42360532 PAW double counting = 5707.99261534 -5646.54364710 entropy T*S EENTRO = 0.01711623 eigenvalues EBANDS = -562.71989027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37842199 eV energy without entropy = -90.39553822 energy(sigma->0) = -90.38412740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.8908993E-03 (-0.1510542E-04) number of electron 50.0000015 magnetization augmentation part 2.0445883 magnetization Broyden mixing: rms(total) = 0.21253E-02 rms(broyden)= 0.21249E-02 rms(prec ) = 0.27272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8301 6.2809 2.9695 2.4842 2.0663 1.0233 1.0233 1.1354 1.1354 1.0781 0.9425 0.9425 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2871.01347627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42455729 PAW double counting = 5710.62432803 -5649.17606086 entropy T*S EENTRO = 0.01705568 eigenvalues EBANDS = -562.62972510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37931289 eV energy without entropy = -90.39636857 energy(sigma->0) = -90.38499812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1599404E-03 (-0.4971111E-05) number of electron 50.0000015 magnetization augmentation part 2.0443632 magnetization Broyden mixing: rms(total) = 0.10046E-02 rms(broyden)= 0.10040E-02 rms(prec ) = 0.14021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8997 6.7428 3.3131 2.3926 2.3926 1.4689 1.0449 1.0449 1.1744 1.1744 1.0787 1.0787 0.8947 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2870.98714356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42289617 PAW double counting = 5710.65265418 -5649.20435515 entropy T*S EENTRO = 0.01705275 eigenvalues EBANDS = -562.65458555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37947283 eV energy without entropy = -90.39652558 energy(sigma->0) = -90.38515708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.2143407E-03 (-0.3175745E-05) number of electron 50.0000015 magnetization augmentation part 2.0440914 magnetization Broyden mixing: rms(total) = 0.36488E-03 rms(broyden)= 0.36408E-03 rms(prec ) = 0.57499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9344 7.3585 4.0237 2.6424 2.2759 1.6627 1.0184 1.0184 1.1070 1.1070 1.0820 1.0820 0.9672 0.8685 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2870.99052035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42324581 PAW double counting = 5711.99615176 -5650.54808697 entropy T*S EENTRO = 0.01704516 eigenvalues EBANDS = -562.65153092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37968717 eV energy without entropy = -90.39673233 energy(sigma->0) = -90.38536889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5266212E-04 (-0.4631533E-06) number of electron 50.0000015 magnetization augmentation part 2.0440333 magnetization Broyden mixing: rms(total) = 0.41100E-03 rms(broyden)= 0.41089E-03 rms(prec ) = 0.53704E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9233 7.4817 4.0297 2.6185 2.0117 2.0117 1.1931 1.1931 1.0807 1.0807 1.1894 1.1894 0.9467 0.9467 0.9875 0.8881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2870.98675866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42317162 PAW double counting = 5712.21902702 -5650.77104191 entropy T*S EENTRO = 0.01703909 eigenvalues EBANDS = -562.65518534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37973983 eV energy without entropy = -90.39677892 energy(sigma->0) = -90.38541953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.4483824E-04 (-0.7978048E-06) number of electron 50.0000015 magnetization augmentation part 2.0439982 magnetization Broyden mixing: rms(total) = 0.51325E-03 rms(broyden)= 0.51310E-03 rms(prec ) = 0.64781E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9878 7.7473 4.5354 2.7044 2.7044 2.2130 1.6395 1.0388 1.0388 1.1513 1.1513 1.1034 1.1034 0.9472 0.9472 0.8901 0.8901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2870.98760210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42357899 PAW double counting = 5711.65852184 -5650.21072149 entropy T*S EENTRO = 0.01703878 eigenvalues EBANDS = -562.65460903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37978467 eV energy without entropy = -90.39682345 energy(sigma->0) = -90.38546426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1828173E-04 (-0.3958171E-06) number of electron 50.0000015 magnetization augmentation part 2.0440429 magnetization Broyden mixing: rms(total) = 0.33716E-03 rms(broyden)= 0.33711E-03 rms(prec ) = 0.42053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9444 7.7578 4.6364 2.7996 2.7996 2.1447 1.7554 1.0808 1.0808 1.0799 1.0799 1.0962 1.0962 1.0045 1.0045 0.9031 0.8674 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2870.97036766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42268850 PAW double counting = 5711.06008728 -5649.61210701 entropy T*S EENTRO = 0.01704275 eigenvalues EBANDS = -562.67115515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37980295 eV energy without entropy = -90.39684571 energy(sigma->0) = -90.38548387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1633411E-05 (-0.3704734E-06) number of electron 50.0000015 magnetization augmentation part 2.0440429 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 900.73885714 -Hartree energ DENC = -2870.96542531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42235665 PAW double counting = 5710.98273673 -5649.53466177 entropy T*S EENTRO = 0.01704364 eigenvalues EBANDS = -562.67586287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37980459 eV energy without entropy = -90.39684823 energy(sigma->0) = -90.38548580 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6521 2 -79.6493 3 -79.6829 4 -79.6588 5 -93.1254 6 -93.0701 7 -93.0340 8 -92.7272 9 -39.6926 10 -39.6644 11 -39.5939 12 -39.5946 13 -39.5963 14 -39.6749 15 -39.6570 16 -39.6252 17 -39.7315 18 -44.1084 E-fermi : -5.7558 XC(G=0): -2.6496 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2435 2.00000 2 -24.0180 2.00000 3 -23.6531 2.00000 4 -23.3303 2.00000 5 -14.0546 2.00000 6 -13.4226 2.00000 7 -12.5963 2.00000 8 -11.5568 2.00000 9 -10.5119 2.00000 10 -9.8432 2.00000 11 -9.4396 2.00000 12 -9.3426 2.00000 13 -8.9473 2.00000 14 -8.5892 2.00000 15 -8.5006 2.00000 16 -8.1898 2.00000 17 -7.8400 2.00000 18 -7.6055 2.00000 19 -7.0953 2.00000 20 -6.8951 2.00000 21 -6.7970 2.00000 22 -6.4553 2.00001 23 -6.3347 2.00033 24 -6.1479 2.01815 25 -5.9166 1.98207 26 -0.0004 0.00000 27 0.0792 0.00000 28 0.5775 0.00000 29 0.6362 0.00000 30 0.7010 0.00000 31 1.1724 0.00000 32 1.3767 0.00000 33 1.5364 0.00000 34 1.5889 0.00000 35 1.7700 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2440 2.00000 2 -24.0185 2.00000 3 -23.6535 2.00000 4 -23.3309 2.00000 5 -14.0548 2.00000 6 -13.4229 2.00000 7 -12.5968 2.00000 8 -11.5573 2.00000 9 -10.5114 2.00000 10 -9.8435 2.00000 11 -9.4414 2.00000 12 -9.3435 2.00000 13 -8.9472 2.00000 14 -8.5897 2.00000 15 -8.5001 2.00000 16 -8.1899 2.00000 17 -7.8410 2.00000 18 -7.6059 2.00000 19 -7.0980 2.00000 20 -6.8963 2.00000 21 -6.7982 2.00000 22 -6.4565 2.00001 23 -6.3364 2.00032 24 -6.1433 2.01949 25 -5.9211 1.99297 26 0.0692 0.00000 27 0.1564 0.00000 28 0.5296 0.00000 29 0.6905 0.00000 30 0.7354 0.00000 31 0.9402 0.00000 32 1.3112 0.00000 33 1.4523 0.00000 34 1.6553 0.00000 35 1.7589 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2440 2.00000 2 -24.0185 2.00000 3 -23.6534 2.00000 4 -23.3309 2.00000 5 -14.0542 2.00000 6 -13.4226 2.00000 7 -12.5987 2.00000 8 -11.5576 2.00000 9 -10.5085 2.00000 10 -9.8429 2.00000 11 -9.4393 2.00000 12 -9.3475 2.00000 13 -8.9468 2.00000 14 -8.5890 2.00000 15 -8.5044 2.00000 16 -8.1914 2.00000 17 -7.8424 2.00000 18 -7.6048 2.00000 19 -7.0957 2.00000 20 -6.8944 2.00000 21 -6.7939 2.00000 22 -6.4614 2.00001 23 -6.3336 2.00034 24 -6.1479 2.01814 25 -5.9112 1.96783 26 -0.0047 0.00000 27 0.1158 0.00000 28 0.5001 0.00000 29 0.6465 0.00000 30 0.9722 0.00000 31 1.0055 0.00000 32 1.0968 0.00000 33 1.5456 0.00000 34 1.5987 0.00000 35 1.6604 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2441 2.00000 2 -24.0185 2.00000 3 -23.6534 2.00000 4 -23.3308 2.00000 5 -14.0549 2.00000 6 -13.4227 2.00000 7 -12.5969 2.00000 8 -11.5576 2.00000 9 -10.5118 2.00000 10 -9.8440 2.00000 11 -9.4411 2.00000 12 -9.3426 2.00000 13 -8.9473 2.00000 14 -8.5891 2.00000 15 -8.5009 2.00000 16 -8.1903 2.00000 17 -7.8411 2.00000 18 -7.6064 2.00000 19 -7.0978 2.00000 20 -6.8930 2.00000 21 -6.7980 2.00000 22 -6.4568 2.00001 23 -6.3356 2.00032 24 -6.1485 2.01798 25 -5.9180 1.98546 26 0.0742 0.00000 27 0.1494 0.00000 28 0.4927 0.00000 29 0.6846 0.00000 30 0.7127 0.00000 31 1.0612 0.00000 32 1.2403 0.00000 33 1.4723 0.00000 34 1.6396 0.00000 35 1.6887 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2439 2.00000 2 -24.0185 2.00000 3 -23.6535 2.00000 4 -23.3308 2.00000 5 -14.0542 2.00000 6 -13.4226 2.00000 7 -12.5988 2.00000 8 -11.5574 2.00000 9 -10.5077 2.00000 10 -9.8428 2.00000 11 -9.4407 2.00000 12 -9.3480 2.00000 13 -8.9462 2.00000 14 -8.5890 2.00000 15 -8.5036 2.00000 16 -8.1909 2.00000 17 -7.8428 2.00000 18 -7.6045 2.00000 19 -7.0972 2.00000 20 -6.8953 2.00000 21 -6.7941 2.00000 22 -6.4618 2.00001 23 -6.3347 2.00033 24 -6.1423 2.01978 25 -5.9152 1.97842 26 0.0390 0.00000 27 0.1766 0.00000 28 0.5818 0.00000 29 0.6580 0.00000 30 0.8279 0.00000 31 1.0601 0.00000 32 1.1823 0.00000 33 1.3303 0.00000 34 1.5121 0.00000 35 1.6270 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2439 2.00000 2 -24.0185 2.00000 3 -23.6534 2.00000 4 -23.3310 2.00000 5 -14.0542 2.00000 6 -13.4224 2.00000 7 -12.5989 2.00000 8 -11.5578 2.00000 9 -10.5081 2.00000 10 -9.8434 2.00000 11 -9.4403 2.00000 12 -9.3470 2.00000 13 -8.9462 2.00000 14 -8.5884 2.00000 15 -8.5043 2.00000 16 -8.1913 2.00000 17 -7.8428 2.00000 18 -7.6049 2.00000 19 -7.0971 2.00000 20 -6.8920 2.00000 21 -6.7939 2.00000 22 -6.4624 2.00001 23 -6.3341 2.00034 24 -6.1478 2.01817 25 -5.9114 1.96837 26 0.0592 0.00000 27 0.1620 0.00000 28 0.4902 0.00000 29 0.6924 0.00000 30 0.8253 0.00000 31 1.0280 0.00000 32 1.1911 0.00000 33 1.4094 0.00000 34 1.5220 0.00000 35 1.6811 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2440 2.00000 2 -24.0184 2.00000 3 -23.6533 2.00000 4 -23.3309 2.00000 5 -14.0548 2.00000 6 -13.4227 2.00000 7 -12.5970 2.00000 8 -11.5575 2.00000 9 -10.5108 2.00000 10 -9.8438 2.00000 11 -9.4422 2.00000 12 -9.3430 2.00000 13 -8.9468 2.00000 14 -8.5890 2.00000 15 -8.4999 2.00000 16 -8.1898 2.00000 17 -7.8416 2.00000 18 -7.6062 2.00000 19 -7.0997 2.00000 20 -6.8938 2.00000 21 -6.7981 2.00000 22 -6.4574 2.00001 23 -6.3366 2.00032 24 -6.1430 2.01957 25 -5.9214 1.99377 26 0.0888 0.00000 27 0.2385 0.00000 28 0.5863 0.00000 29 0.6354 0.00000 30 0.8382 0.00000 31 0.9670 0.00000 32 1.2220 0.00000 33 1.3292 0.00000 34 1.4796 0.00000 35 1.6634 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2437 2.00000 2 -24.0180 2.00000 3 -23.6530 2.00000 4 -23.3305 2.00000 5 -14.0540 2.00000 6 -13.4223 2.00000 7 -12.5986 2.00000 8 -11.5572 2.00000 9 -10.5070 2.00000 10 -9.8430 2.00000 11 -9.4413 2.00000 12 -9.3472 2.00000 13 -8.9453 2.00000 14 -8.5879 2.00000 15 -8.5030 2.00000 16 -8.1905 2.00000 17 -7.8429 2.00000 18 -7.6041 2.00000 19 -7.0984 2.00000 20 -6.8924 2.00000 21 -6.7933 2.00000 22 -6.4625 2.00001 23 -6.3344 2.00034 24 -6.1417 2.01996 25 -5.9147 1.97718 26 0.0903 0.00000 27 0.2164 0.00000 28 0.5748 0.00000 29 0.6094 0.00000 30 0.9292 0.00000 31 1.1219 0.00000 32 1.1772 0.00000 33 1.3332 0.00000 34 1.4886 0.00000 35 1.6357 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 13.673 -16.752 -0.047 -0.020 0.006 0.059 0.025 -0.008 -16.752 20.556 0.059 0.026 -0.008 -0.075 -0.032 0.010 -0.047 0.059 -10.246 0.014 -0.038 12.655 -0.018 0.051 -0.020 0.026 0.014 -10.246 0.062 -0.018 12.656 -0.083 0.006 -0.008 -0.038 0.062 -10.333 0.051 -0.083 12.773 0.059 -0.075 12.655 -0.018 0.051 -15.551 0.025 -0.069 0.025 -0.032 -0.018 12.656 -0.083 0.025 -15.551 0.111 -0.008 0.010 0.051 -0.083 12.773 -0.069 0.111 -15.709 total augmentation occupancy for first ion, spin component: 1 3.010 0.572 0.163 0.069 -0.021 0.066 0.028 -0.008 0.572 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004 0.163 0.152 2.276 -0.027 0.075 0.286 -0.019 0.053 0.069 0.065 -0.027 2.291 -0.123 -0.019 0.288 -0.085 -0.021 -0.020 0.075 -0.123 2.451 0.052 -0.085 0.406 0.066 0.030 0.286 -0.019 0.052 0.040 -0.006 0.015 0.028 0.013 -0.019 0.288 -0.085 -0.006 0.042 -0.024 -0.008 -0.004 0.053 -0.085 0.406 0.015 -0.024 0.075 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -31.26131 1055.78208 -123.78399 -46.48765 -61.03867 -588.23569 Hartree 727.89740 1451.34093 691.74944 -57.39817 -39.73709 -433.52814 E(xc) -204.31592 -203.39253 -204.44579 0.12018 -0.00715 -0.25940 Local -1280.99879 -3052.43630 -1163.84193 113.94219 100.85798 1013.36410 n-local 17.04150 16.38895 15.64324 0.26210 -0.54916 -0.21929 augment 7.49375 6.06066 8.25185 -0.70041 0.03514 0.23996 Kinetic 753.87915 715.56397 765.97457 -9.39481 0.36312 8.28569 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7311616 -3.1591840 -2.9195665 0.3434190 -0.0758300 -0.3527787 in kB -4.3758052 -5.0615731 -4.6776633 0.5502181 -0.1214930 -0.5652141 external PRESSURE = -4.7050139 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 ----------------------------------------------------------------------------------------------- -.382E+02 0.187E+03 0.597E+02 0.408E+02 -.206E+03 -.680E+02 -.251E+01 0.191E+02 0.822E+01 -.112E-03 -.330E-03 0.216E-03 -.457E+02 -.417E+02 0.134E+03 0.366E+02 0.374E+02 -.146E+03 0.907E+01 0.433E+01 0.124E+02 0.581E-03 0.439E-03 0.276E-03 0.175E+02 0.530E+02 -.143E+03 -.423E+01 -.549E+02 0.153E+03 -.133E+02 0.196E+01 -.100E+02 -.512E-03 -.295E-03 -.484E-04 0.105E+03 -.140E+03 0.436E+02 -.129E+03 0.133E+03 -.717E+02 0.239E+02 0.741E+01 0.282E+02 -.501E-03 0.522E-03 -.354E-04 0.115E+03 0.136E+03 -.681E+01 -.117E+03 -.138E+03 0.643E+01 0.258E+01 0.233E+01 0.409E+00 -.588E-03 -.767E-03 -.374E-04 -.164E+03 0.610E+02 0.254E+02 0.168E+03 -.618E+02 -.252E+02 -.361E+01 0.897E+00 -.208E+00 0.862E-03 -.838E-03 0.338E-03 0.853E+02 -.381E+02 -.146E+03 -.869E+02 0.399E+02 0.149E+03 0.161E+01 -.176E+01 -.294E+01 -.407E-03 0.101E-02 -.684E-04 -.323E+02 -.144E+03 0.477E+02 0.321E+02 0.147E+03 -.478E+02 0.301E+00 -.373E+01 0.170E+00 -.568E-04 0.134E-02 0.597E-04 0.103E+02 0.426E+02 -.264E+02 -.103E+02 -.452E+02 0.282E+02 0.724E-01 0.262E+01 -.181E+01 -.611E-04 -.752E-04 -.441E-05 0.446E+02 0.143E+02 0.276E+02 -.470E+02 -.142E+02 -.296E+02 0.245E+01 -.112E+00 0.200E+01 -.292E-04 -.596E-04 0.569E-04 -.330E+02 0.258E+02 0.349E+02 0.345E+02 -.274E+02 -.373E+02 -.149E+01 0.154E+01 0.238E+01 0.679E-04 -.833E-04 -.157E-04 -.433E+02 0.148E+01 -.299E+02 0.452E+02 -.990E+00 0.323E+02 -.190E+01 -.468E+00 -.243E+01 0.877E-04 -.317E-04 0.451E-04 0.484E+02 0.806E+00 -.201E+02 -.515E+02 -.124E+01 0.206E+02 0.312E+01 0.404E+00 -.463E+00 -.385E-04 0.309E-04 0.162E-04 -.115E+02 -.160E+02 -.466E+02 0.130E+02 0.169E+02 0.492E+02 -.153E+01 -.876E+00 -.260E+01 -.209E-04 0.734E-04 0.541E-04 0.275E+02 -.265E+02 0.234E+02 -.305E+02 0.275E+02 -.240E+02 0.300E+01 -.959E+00 0.502E+00 0.278E-04 0.787E-04 0.254E-04 -.253E+02 -.245E+02 0.305E+02 0.272E+02 0.257E+02 -.327E+02 -.186E+01 -.115E+01 0.221E+01 -.136E-04 0.776E-04 0.217E-05 -.245E+02 -.286E+02 -.245E+02 0.254E+02 0.296E+02 0.271E+02 -.971E+00 -.102E+01 -.267E+01 -.253E-04 0.707E-04 -.882E-05 -.481E+02 -.864E+02 -.161E+02 0.537E+02 0.932E+02 0.172E+02 -.539E+01 -.658E+01 -.975E+00 -.331E-03 -.275E-03 -.515E-04 ----------------------------------------------------------------------------------------------- -.135E+02 -.239E+02 -.323E+02 0.213E-13 0.142E-13 -.355E-14 0.135E+02 0.239E+02 0.323E+02 -.107E-02 0.887E-03 0.820E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67602 2.38095 4.79084 0.013805 0.012780 0.002913 5.39809 4.76121 3.74249 -0.027745 0.029938 -0.005019 3.30583 3.73965 6.66381 -0.068086 0.011515 0.000767 2.78033 6.33201 5.99550 -0.313943 -0.328052 0.017316 3.29303 2.42619 5.67508 0.031551 0.072994 0.024221 5.93513 3.32604 4.32184 0.071175 0.024013 -0.040598 2.64003 5.16126 7.15834 -0.018294 0.037081 -0.018614 5.32494 6.40676 3.76856 0.120065 -0.008517 -0.011042 3.25715 1.20201 6.51578 -0.005382 -0.025147 0.021284 2.13422 2.48239 4.74263 -0.032628 0.020180 0.011641 6.62982 2.61116 3.22101 -0.002450 -0.021920 0.004486 6.84279 3.55699 5.48578 -0.043511 0.024875 -0.025854 1.18145 4.95987 7.37728 0.048149 -0.035452 0.010023 3.36620 5.58441 8.38963 -0.032042 -0.029295 0.001158 3.93410 6.86447 3.52373 -0.038559 -0.017490 -0.056906 6.21983 6.95491 2.70799 0.026411 -0.011357 0.011223 5.78514 6.91647 5.10120 -0.016639 0.008631 -0.016579 3.39676 7.05845 6.12907 0.288122 0.235221 0.069581 ----------------------------------------------------------------------------------- total drift: 0.001842 0.000631 -0.008820 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3798045872 eV energy without entropy= -90.3968482252 energy(sigma->0) = -90.38548580 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.972 0.005 4.215 2 1.232 2.979 0.005 4.215 3 1.235 2.975 0.005 4.215 4 1.244 2.953 0.010 4.207 5 0.672 0.957 0.306 1.935 6 0.670 0.957 0.309 1.936 7 0.673 0.958 0.298 1.930 8 0.686 0.978 0.204 1.868 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.813 User time (sec): 160.829 System time (sec): 0.984 Elapsed time (sec): 161.970 Maximum memory used (kb): 891416. Average memory used (kb): N/A Minor page faults: 179043 Major page faults: 0 Voluntary context switches: 4504