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 01:59:04 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 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 0.472 0.228 0.489- 5 1.63 6 1.66 2 0.535 0.484 0.432- 6 1.63 8 1.70 3 0.322 0.358 0.669- 7 1.62 5 1.66 4 0.327 0.596 0.534- 18 0.99 7 1.69 8 2.18 5 0.331 0.224 0.572- 9 1.49 10 1.51 1 1.63 3 1.66 6 0.594 0.333 0.450- 11 1.48 12 1.49 2 1.63 1 1.66 7 0.284 0.516 0.677- 14 1.48 13 1.48 3 1.62 4 1.69 8 0.509 0.652 0.428- 16 1.51 17 1.51 15 1.56 2 1.70 4 2.18 9 0.330 0.104 0.660- 5 1.49 10 0.212 0.224 0.479- 5 1.51 11 0.649 0.277 0.324- 6 1.48 12 0.697 0.327 0.558- 6 1.49 13 0.138 0.533 0.690- 7 1.48 14 0.361 0.578 0.787- 7 1.48 15 0.416 0.776 0.445- 8 1.56 16 0.522 0.675 0.280- 8 1.51 17 0.614 0.698 0.527- 8 1.51 18 0.298 0.690 0.531- 4 0.99 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471525400 0.228051990 0.489122440 0.534724840 0.483854130 0.431765090 0.322101840 0.358186640 0.669373590 0.327153470 0.595514680 0.533752360 0.330578200 0.224281190 0.571718720 0.594028510 0.332882980 0.449962200 0.284458830 0.515870630 0.676689760 0.509285620 0.651778870 0.428254270 0.329657530 0.103842490 0.659936540 0.212173350 0.224291620 0.478684760 0.649387750 0.277158770 0.324034860 0.696697790 0.327276400 0.558041950 0.137672150 0.533180190 0.689520650 0.360526930 0.577804320 0.787387790 0.416367530 0.776332630 0.444972740 0.522050020 0.674790600 0.279678110 0.614128730 0.697853010 0.527419720 0.297567580 0.689566790 0.530742430 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) 0.47152540 0.22805199 0.48912244 0.53472484 0.48385413 0.43176509 0.32210184 0.35818664 0.66937359 0.32715347 0.59551468 0.53375236 0.33057820 0.22428119 0.57171872 0.59402851 0.33288298 0.44996220 0.28445883 0.51587063 0.67668976 0.50928562 0.65177887 0.42825427 0.32965753 0.10384249 0.65993654 0.21217335 0.22429162 0.47868476 0.64938775 0.27715877 0.32403486 0.69669779 0.32727640 0.55804195 0.13767215 0.53318019 0.68952065 0.36052693 0.57780432 0.78738779 0.41636753 0.77633263 0.44497274 0.52205002 0.67479060 0.27967811 0.61412873 0.69785301 0.52741972 0.29756758 0.68956679 0.53074243 position of ions in cartesian coordinates (Angst): 4.71525400 2.28051990 4.89122440 5.34724840 4.83854130 4.31765090 3.22101840 3.58186640 6.69373590 3.27153470 5.95514680 5.33752360 3.30578200 2.24281190 5.71718720 5.94028510 3.32882980 4.49962200 2.84458830 5.15870630 6.76689760 5.09285620 6.51778870 4.28254270 3.29657530 1.03842490 6.59936540 2.12173350 2.24291620 4.78684760 6.49387750 2.77158770 3.24034860 6.96697790 3.27276400 5.58041950 1.37672150 5.33180190 6.89520650 3.60526930 5.77804320 7.87387790 4.16367530 7.76332630 4.44972740 5.22050020 6.74790600 2.79678110 6.14128730 6.97853010 5.27419720 2.97567580 6.89566790 5.30742430 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 1350 Maximum index for augmentation-charges 4067 (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) : 0.3715832E+03 (-0.1429530E+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 = 1114.39537645 -Hartree energ DENC = -2909.20011662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39328539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00196923 eigenvalues EBANDS = -266.72817931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.58321468 eV energy without entropy = 371.58518391 energy(sigma->0) = 371.58387109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3667840E+03 (-0.3543430E+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 = 1114.39537645 -Hartree energ DENC = -2909.20011662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39328539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00346523 eigenvalues EBANDS = -633.51765014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.79917831 eV energy without entropy = 4.79571308 energy(sigma->0) = 4.79802323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.9878088E+02 (-0.9839696E+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 = 1114.39537645 -Hartree energ DENC = -2909.20011662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39328539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01187002 eigenvalues EBANDS = -732.30693073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.98169750 eV energy without entropy = -93.99356751 energy(sigma->0) = -93.98565417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4827265E+01 (-0.4813703E+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 = 1114.39537645 -Hartree energ DENC = -2909.20011662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39328539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159721 eigenvalues EBANDS = -737.13392257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.80896214 eV energy without entropy = -98.82055935 energy(sigma->0) = -98.81282788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1025891E+00 (-0.1025326E+00) number of electron 50.0000050 magnetization augmentation part 2.6587371 magnetization Broyden mixing: rms(total) = 0.21807E+01 rms(broyden)= 0.21796E+01 rms(prec ) = 0.26856E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -2909.20011662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.39328539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159701 eigenvalues EBANDS = -737.23651149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.91155126 eV energy without entropy = -98.92314827 energy(sigma->0) = -98.91541693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) : 0.8342411E+01 (-0.2884202E+01) number of electron 50.0000044 magnetization augmentation part 2.1083936 magnetization Broyden mixing: rms(total) = 0.11194E+01 rms(broyden)= 0.11190E+01 rms(prec ) = 0.12595E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1865 1.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3008.04720221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89687354 PAW double counting = 3049.31084966 -2987.63593931 entropy T*S EENTRO = 0.01471819 eigenvalues EBANDS = -635.13896796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56914044 eV energy without entropy = -90.58385863 energy(sigma->0) = -90.57404650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8646837E+00 (-0.1773049E+00) number of electron 50.0000043 magnetization augmentation part 2.0230465 magnetization Broyden mixing: rms(total) = 0.46900E+00 rms(broyden)= 0.46893E+00 rms(prec ) = 0.57827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2799 1.1305 1.4293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3033.66493906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.95912131 PAW double counting = 4577.13737616 -4515.55936150 entropy T*S EENTRO = 0.01327142 eigenvalues EBANDS = -610.62045274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70445676 eV energy without entropy = -89.71772818 energy(sigma->0) = -89.70888057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3894182E+00 (-0.6152372E-01) number of electron 50.0000043 magnetization augmentation part 2.0431657 magnetization Broyden mixing: rms(total) = 0.15710E+00 rms(broyden)= 0.15708E+00 rms(prec ) = 0.22090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4574 2.1569 1.1077 1.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3048.54721924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.18680431 PAW double counting = 5256.66138884 -5195.07639623 entropy T*S EENTRO = 0.01180610 eigenvalues EBANDS = -596.58194998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.31503855 eV energy without entropy = -89.32684465 energy(sigma->0) = -89.31897391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8314283E-01 (-0.1274182E-01) number of electron 50.0000044 magnetization augmentation part 2.0473250 magnetization Broyden mixing: rms(total) = 0.44486E-01 rms(broyden)= 0.44464E-01 rms(prec ) = 0.92380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 2.3834 1.1361 1.1361 1.3500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3063.62053932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11855613 PAW double counting = 5505.49642033 -5443.95514056 entropy T*S EENTRO = 0.01190060 eigenvalues EBANDS = -582.31362055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23189571 eV energy without entropy = -89.24379631 energy(sigma->0) = -89.23586258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.1106668E-01 (-0.5019490E-02) number of electron 50.0000044 magnetization augmentation part 2.0356258 magnetization Broyden mixing: rms(total) = 0.33742E-01 rms(broyden)= 0.33729E-01 rms(prec ) = 0.60299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 2.3512 2.3512 0.9125 1.1355 1.1355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3072.75705482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50111596 PAW double counting = 5555.10105436 -5493.57734390 entropy T*S EENTRO = 0.01239186 eigenvalues EBANDS = -573.53152015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22082904 eV energy without entropy = -89.23322089 energy(sigma->0) = -89.22495966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2088188E-02 (-0.1061982E-02) number of electron 50.0000044 magnetization augmentation part 2.0408670 magnetization Broyden mixing: rms(total) = 0.11894E-01 rms(broyden)= 0.11888E-01 rms(prec ) = 0.32996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 2.7146 2.2218 0.9704 1.1302 1.1565 1.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3074.28509926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43905608 PAW double counting = 5491.57296249 -5430.00860045 entropy T*S EENTRO = 0.01231912 eigenvalues EBANDS = -571.98408287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22291723 eV energy without entropy = -89.23523635 energy(sigma->0) = -89.22702360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.2063416E-02 (-0.3464910E-03) number of electron 50.0000044 magnetization augmentation part 2.0418221 magnetization Broyden mixing: rms(total) = 0.12113E-01 rms(broyden)= 0.12111E-01 rms(prec ) = 0.23817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6002 2.7401 2.7401 0.9454 1.2658 1.2658 1.1221 1.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3076.88969369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51706120 PAW double counting = 5495.43740902 -5433.86579578 entropy T*S EENTRO = 0.01238120 eigenvalues EBANDS = -569.46687024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22498064 eV energy without entropy = -89.23736184 energy(sigma->0) = -89.22910771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.5399730E-02 (-0.2005136E-03) number of electron 50.0000044 magnetization augmentation part 2.0404374 magnetization Broyden mixing: rms(total) = 0.66205E-02 rms(broyden)= 0.66184E-02 rms(prec ) = 0.12623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7265 3.9784 2.4126 2.2625 0.9291 1.0838 1.0838 1.0309 1.0309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3078.52168518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52337759 PAW double counting = 5487.07972608 -5425.50232528 entropy T*S EENTRO = 0.01258091 eigenvalues EBANDS = -567.85258215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23038037 eV energy without entropy = -89.24296129 energy(sigma->0) = -89.23457401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2573900E-02 (-0.8291473E-04) number of electron 50.0000044 magnetization augmentation part 2.0395270 magnetization Broyden mixing: rms(total) = 0.49851E-02 rms(broyden)= 0.49841E-02 rms(prec ) = 0.83633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7786 4.6995 2.5534 2.3513 1.1854 1.1854 0.9078 1.0550 1.0349 1.0349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3079.66334757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55760596 PAW double counting = 5496.21841950 -5434.64193788 entropy T*S EENTRO = 0.01258811 eigenvalues EBANDS = -566.74681005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23295427 eV energy without entropy = -89.24554238 energy(sigma->0) = -89.23715031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.2836642E-02 (-0.6465868E-04) number of electron 50.0000044 magnetization augmentation part 2.0396158 magnetization Broyden mixing: rms(total) = 0.29459E-02 rms(broyden)= 0.29440E-02 rms(prec ) = 0.48585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8086 5.5694 2.6701 2.1811 1.5634 1.0563 1.0563 1.1242 1.1242 0.9037 0.8373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3079.89322702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55228336 PAW double counting = 5493.02316858 -5431.44778668 entropy T*S EENTRO = 0.01253481 eigenvalues EBANDS = -566.51329161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23579091 eV energy without entropy = -89.24832572 energy(sigma->0) = -89.23996918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1165237E-02 (-0.1224581E-04) number of electron 50.0000044 magnetization augmentation part 2.0400795 magnetization Broyden mixing: rms(total) = 0.22778E-02 rms(broyden)= 0.22774E-02 rms(prec ) = 0.35235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9117 6.2083 2.9541 2.4230 2.0118 0.9296 1.0473 1.0473 1.1444 1.1444 1.0594 1.0594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3079.83528547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54288490 PAW double counting = 5491.42740560 -5429.85101808 entropy T*S EENTRO = 0.01253532 eigenvalues EBANDS = -566.56400608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23695615 eV energy without entropy = -89.24949148 energy(sigma->0) = -89.24113459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.1028913E-02 (-0.1494799E-04) number of electron 50.0000044 magnetization augmentation part 2.0403335 magnetization Broyden mixing: rms(total) = 0.10201E-02 rms(broyden)= 0.10190E-02 rms(prec ) = 0.16381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9348 6.6154 3.0457 2.3209 2.3209 1.6829 1.0423 1.0423 1.1210 1.1210 0.9131 0.9961 0.9961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3079.87166743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54092528 PAW double counting = 5493.07679843 -5431.50069229 entropy T*S EENTRO = 0.01255007 eigenvalues EBANDS = -566.52642677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23798506 eV energy without entropy = -89.25053513 energy(sigma->0) = -89.24216842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.4202877E-03 (-0.5235171E-05) number of electron 50.0000044 magnetization augmentation part 2.0400410 magnetization Broyden mixing: rms(total) = 0.82628E-03 rms(broyden)= 0.82582E-03 rms(prec ) = 0.11389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9530 7.1750 3.6337 2.5485 2.2155 1.0607 1.0607 1.4340 1.0898 1.0898 0.9319 0.9784 1.0858 1.0858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3079.85815357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54076854 PAW double counting = 5494.30965936 -5432.73401422 entropy T*S EENTRO = 0.01255455 eigenvalues EBANDS = -566.53974766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23840535 eV energy without entropy = -89.25095991 energy(sigma->0) = -89.24259020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8862578E-04 (-0.8606574E-06) number of electron 50.0000044 magnetization augmentation part 2.0400714 magnetization Broyden mixing: rms(total) = 0.40235E-03 rms(broyden)= 0.40224E-03 rms(prec ) = 0.59493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9665 7.2655 3.8672 2.5644 2.1087 1.6759 1.6759 1.0529 1.0529 1.1364 1.1364 1.1237 0.9266 0.9719 0.9719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3079.85711295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54024408 PAW double counting = 5494.11334375 -5432.53752016 entropy T*S EENTRO = 0.01254436 eigenvalues EBANDS = -566.54052071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23849398 eV energy without entropy = -89.25103833 energy(sigma->0) = -89.24267543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.9746056E-04 (-0.2224982E-05) number of electron 50.0000044 magnetization augmentation part 2.0401625 magnetization Broyden mixing: rms(total) = 0.64196E-03 rms(broyden)= 0.64153E-03 rms(prec ) = 0.82402E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0047 7.5485 4.6011 2.6406 2.6406 1.9706 1.4244 1.0795 1.0795 1.1278 1.1278 0.9083 0.9726 0.9726 0.9882 0.9882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3079.84577750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53992891 PAW double counting = 5493.56049126 -5431.98448396 entropy T*S EENTRO = 0.01253394 eigenvalues EBANDS = -566.55181174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23859144 eV energy without entropy = -89.25112538 energy(sigma->0) = -89.24276942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2706797E-04 (-0.4330597E-06) number of electron 50.0000044 magnetization augmentation part 2.0401076 magnetization Broyden mixing: rms(total) = 0.36242E-03 rms(broyden)= 0.36238E-03 rms(prec ) = 0.46369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9766 7.7419 4.6916 2.8623 2.4853 2.0140 1.5570 1.1095 1.1095 1.0015 1.0015 1.1161 1.1161 0.9359 0.9359 0.9740 0.9740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3079.84731120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54012851 PAW double counting = 5493.75411608 -5432.17823019 entropy T*S EENTRO = 0.01254134 eigenvalues EBANDS = -566.55039069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23861851 eV energy without entropy = -89.25115984 energy(sigma->0) = -89.24279895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.5823949E-05 (-0.4212231E-06) number of electron 50.0000044 magnetization augmentation part 2.0401076 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.39537645 -Hartree energ DENC = -3079.85174586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54037858 PAW double counting = 5493.88441904 -5432.30860774 entropy T*S EENTRO = 0.01254590 eigenvalues EBANDS = -566.54614191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23862433 eV energy without entropy = -89.25117023 energy(sigma->0) = -89.24280630 -------------------------------------------------------------------------------------------------------- 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 -79.4894 2 -79.0924 3 -80.0261 4 -80.8512 5 -93.2301 6 -92.8461 7 -93.5983 8 -92.8101 9 -39.7193 10 -39.6953 11 -39.3599 12 -39.3933 13 -40.1090 14 -40.1140 15 -38.7290 16 -39.0211 17 -39.1517 18 -44.5682 E-fermi : -5.0924 XC(G=0): -2.6011 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2521 2.00000 2 -24.2004 2.00000 3 -23.5710 2.00000 4 -22.9217 2.00000 5 -14.2828 2.00000 6 -13.3626 2.00000 7 -12.9504 2.00000 8 -11.8471 2.00000 9 -10.6635 2.00000 10 -10.2576 2.00000 11 -9.6631 2.00000 12 -9.2765 2.00000 13 -9.2088 2.00000 14 -8.6976 2.00000 15 -8.6423 2.00000 16 -8.3206 2.00000 17 -8.1497 2.00000 18 -7.5783 2.00000 19 -7.2901 2.00000 20 -7.0567 2.00000 21 -6.7012 2.00000 22 -6.4032 2.00000 23 -6.1202 2.00000 24 -5.5871 2.00260 25 -5.2552 1.98712 26 -0.1171 -0.00000 27 -0.0549 -0.00000 28 0.1753 -0.00000 29 0.6395 0.00000 30 0.9163 0.00000 31 1.1820 0.00000 32 1.2859 0.00000 33 1.4231 0.00000 34 1.5367 0.00000 35 1.6333 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2527 2.00000 2 -24.2008 2.00000 3 -23.5715 2.00000 4 -22.9221 2.00000 5 -14.2830 2.00000 6 -13.3631 2.00000 7 -12.9506 2.00000 8 -11.8480 2.00000 9 -10.6630 2.00000 10 -10.2578 2.00000 11 -9.6637 2.00000 12 -9.2767 2.00000 13 -9.2112 2.00000 14 -8.6962 2.00000 15 -8.6430 2.00000 16 -8.3215 2.00000 17 -8.1504 2.00000 18 -7.5788 2.00000 19 -7.2907 2.00000 20 -7.0582 2.00000 21 -6.7018 2.00000 22 -6.4051 2.00000 23 -6.1215 2.00000 24 -5.5882 2.00254 25 -5.2558 1.98854 26 -0.1237 -0.00000 27 0.0750 -0.00000 28 0.2647 0.00000 29 0.6328 0.00000 30 0.7530 0.00000 31 1.0152 0.00000 32 1.2123 0.00000 33 1.3609 0.00000 34 1.5116 0.00000 35 1.6916 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -25.2526 2.00000 2 -24.2010 2.00000 3 -23.5715 2.00000 4 -22.9221 2.00000 5 -14.2821 2.00000 6 -13.3634 2.00000 7 -12.9532 2.00000 8 -11.8470 2.00000 9 -10.6609 2.00000 10 -10.2516 2.00000 11 -9.6660 2.00000 12 -9.2911 2.00000 13 -9.2105 2.00000 14 -8.6961 2.00000 15 -8.6425 2.00000 16 -8.3185 2.00000 17 -8.1502 2.00000 18 -7.5779 2.00000 19 -7.2856 2.00000 20 -7.0529 2.00000 21 -6.6971 2.00000 22 -6.4024 2.00000 23 -6.1265 2.00000 24 -5.5892 2.00249 25 -5.2641 2.00706 26 -0.0812 -0.00000 27 0.0001 -0.00000 28 0.2175 -0.00000 29 0.6575 0.00000 30 0.8459 0.00000 31 1.0225 0.00000 32 1.2137 0.00000 33 1.3478 0.00000 34 1.5428 0.00000 35 1.7213 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.2527 2.00000 2 -24.2009 2.00000 3 -23.5715 2.00000 4 -22.9221 2.00000 5 -14.2831 2.00000 6 -13.3629 2.00000 7 -12.9507 2.00000 8 -11.8477 2.00000 9 -10.6636 2.00000 10 -10.2580 2.00000 11 -9.6639 2.00000 12 -9.2775 2.00000 13 -9.2095 2.00000 14 -8.6981 2.00000 15 -8.6427 2.00000 16 -8.3202 2.00000 17 -8.1504 2.00000 18 -7.5796 2.00000 19 -7.2916 2.00000 20 -7.0554 2.00000 21 -6.7021 2.00000 22 -6.4047 2.00000 23 -6.1206 2.00000 24 -5.5882 2.00254 25 -5.2557 1.98836 26 -0.1304 -0.00000 27 0.0218 -0.00000 28 0.2260 -0.00000 29 0.6048 0.00000 30 0.7638 0.00000 31 1.1805 0.00000 32 1.3056 0.00000 33 1.3985 0.00000 34 1.4604 0.00000 35 1.7260 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -25.2527 2.00000 2 -24.2009 2.00000 3 -23.5714 2.00000 4 -22.9221 2.00000 5 -14.2820 2.00000 6 -13.3634 2.00000 7 -12.9532 2.00000 8 -11.8471 2.00000 9 -10.6601 2.00000 10 -10.2512 2.00000 11 -9.6661 2.00000 12 -9.2910 2.00000 13 -9.2123 2.00000 14 -8.6941 2.00000 15 -8.6430 2.00000 16 -8.3189 2.00000 17 -8.1501 2.00000 18 -7.5775 2.00000 19 -7.2851 2.00000 20 -7.0539 2.00000 21 -6.6970 2.00000 22 -6.4035 2.00000 23 -6.1276 2.00000 24 -5.5894 2.00248 25 -5.2640 2.00692 26 -0.0572 -0.00000 27 0.1075 -0.00000 28 0.2742 0.00000 29 0.6002 0.00000 30 0.8542 0.00000 31 1.0021 0.00000 32 1.1535 0.00000 33 1.2724 0.00000 34 1.4295 0.00000 35 1.6079 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -25.2526 2.00000 2 -24.2009 2.00000 3 -23.5714 2.00000 4 -22.9222 2.00000 5 -14.2821 2.00000 6 -13.3632 2.00000 7 -12.9533 2.00000 8 -11.8470 2.00000 9 -10.6606 2.00000 10 -10.2515 2.00000 11 -9.6663 2.00000 12 -9.2917 2.00000 13 -9.2106 2.00000 14 -8.6961 2.00000 15 -8.6425 2.00000 16 -8.3177 2.00000 17 -8.1502 2.00000 18 -7.5783 2.00000 19 -7.2861 2.00000 20 -7.0513 2.00000 21 -6.6972 2.00000 22 -6.4033 2.00000 23 -6.1264 2.00000 24 -5.5894 2.00247 25 -5.2641 2.00701 26 -0.0995 -0.00000 27 0.0137 -0.00000 28 0.2893 0.00000 29 0.6827 0.00000 30 0.8830 0.00000 31 1.0135 0.00000 32 1.2846 0.00000 33 1.3326 0.00000 34 1.4897 0.00000 35 1.5129 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.2527 2.00000 2 -24.2008 2.00000 3 -23.5715 2.00000 4 -22.9220 2.00000 5 -14.2830 2.00000 6 -13.3630 2.00000 7 -12.9507 2.00000 8 -11.8479 2.00000 9 -10.6627 2.00000 10 -10.2577 2.00000 11 -9.6639 2.00000 12 -9.2773 2.00000 13 -9.2113 2.00000 14 -8.6961 2.00000 15 -8.6430 2.00000 16 -8.3207 2.00000 17 -8.1505 2.00000 18 -7.5791 2.00000 19 -7.2912 2.00000 20 -7.0566 2.00000 21 -6.7022 2.00000 22 -6.4057 2.00000 23 -6.1211 2.00000 24 -5.5885 2.00252 25 -5.2557 1.98841 26 -0.1591 -0.00000 27 0.1080 -0.00000 28 0.3686 0.00000 29 0.6070 0.00000 30 0.8504 0.00000 31 0.9778 0.00000 32 1.2409 0.00000 33 1.3464 0.00000 34 1.5078 0.00000 35 1.5564 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -25.2522 2.00000 2 -24.2005 2.00000 3 -23.5711 2.00000 4 -22.9217 2.00000 5 -14.2818 2.00000 6 -13.3631 2.00000 7 -12.9530 2.00000 8 -11.8468 2.00000 9 -10.6595 2.00000 10 -10.2508 2.00000 11 -9.6660 2.00000 12 -9.2911 2.00000 13 -9.2123 2.00000 14 -8.6938 2.00000 15 -8.6424 2.00000 16 -8.3177 2.00000 17 -8.1498 2.00000 18 -7.5774 2.00000 19 -7.2851 2.00000 20 -7.0519 2.00000 21 -6.6967 2.00000 22 -6.4038 2.00000 23 -6.1266 2.00000 24 -5.5891 2.00249 25 -5.2638 2.00646 26 -0.1061 -0.00000 27 0.1290 -0.00000 28 0.3178 0.00000 29 0.6449 0.00000 30 0.9363 0.00000 31 1.1115 0.00000 32 1.2046 0.00000 33 1.3245 0.00000 34 1.4366 0.00000 35 1.5577 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 13.647 -16.719 -0.045 -0.023 0.014 0.057 0.029 -0.018 -16.719 20.512 0.057 0.029 -0.018 -0.073 -0.037 0.023 -0.045 0.057 -10.218 0.013 -0.044 12.617 -0.018 0.059 -0.023 0.029 0.013 -10.207 0.056 -0.018 12.602 -0.075 0.014 -0.018 -0.044 0.056 -10.301 0.059 -0.075 12.727 0.057 -0.073 12.617 -0.018 0.059 -15.497 0.024 -0.079 0.029 -0.037 -0.018 12.602 -0.075 0.024 -15.476 0.101 -0.018 0.023 0.059 -0.075 12.727 -0.079 0.101 -15.645 total augmentation occupancy for first ion, spin component: 1 3.003 0.569 0.158 0.080 -0.049 0.064 0.032 -0.020 0.569 0.140 0.148 0.074 -0.046 0.030 0.015 -0.009 0.158 0.148 2.281 -0.030 0.082 0.292 -0.019 0.060 0.080 0.074 -0.030 2.282 -0.112 -0.019 0.280 -0.077 -0.049 -0.046 0.082 -0.112 2.443 0.060 -0.077 0.405 0.064 0.030 0.292 -0.019 0.060 0.042 -0.006 0.017 0.032 0.015 -0.019 0.280 -0.077 -0.006 0.040 -0.021 -0.020 -0.009 0.060 -0.077 0.405 0.017 -0.021 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 103.34601 1347.90466 -336.85736 -97.74893 -116.37065 -654.99559 Hartree 849.36762 1708.01344 522.46325 -54.88467 -78.92910 -458.80386 E(xc) -204.05442 -203.05753 -204.39396 -0.03360 -0.18109 -0.59641 Local -1539.60094 -3596.24332 -782.38571 145.70647 191.03543 1097.67142 n-local 13.49585 15.83258 14.67938 -2.69087 0.90035 2.62815 augment 8.03249 5.66561 8.31156 0.85367 0.06429 0.34475 Kinetic 758.96177 709.33170 767.87670 9.67052 3.33240 12.10151 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9185714 -5.0198034 -2.7730694 0.8725814 -0.1483820 -1.6500247 in kB -4.6760689 -8.0426153 -4.4429489 1.3980302 -0.2377343 -2.6436322 external PRESSURE = -5.7205444 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 ----------------------------------------------------------------------------------------------- -.538E+02 0.198E+03 0.705E+02 0.595E+02 -.216E+03 -.799E+02 -.583E+01 0.185E+02 0.944E+01 0.262E-03 -.131E-02 -.685E-03 -.104E+03 -.429E+02 0.110E+03 0.981E+02 0.451E+02 -.114E+03 0.619E+01 -.209E+01 0.401E+01 -.208E-03 0.458E-03 -.451E-03 0.664E+02 0.707E+02 -.188E+03 -.599E+02 -.788E+02 0.205E+03 -.659E+01 0.805E+01 -.173E+02 -.668E-04 -.208E-03 0.464E-03 0.108E+03 -.103E+03 0.463E+02 -.959E+02 0.826E+02 -.672E+02 -.121E+02 0.204E+02 0.211E+02 -.123E-03 0.529E-04 -.635E-03 0.117E+03 0.148E+03 -.977E+01 -.119E+03 -.150E+03 0.906E+01 0.133E+01 0.254E+01 0.689E+00 0.287E-03 0.102E-04 -.123E-03 -.174E+03 0.625E+02 0.465E+02 0.178E+03 -.634E+02 -.471E+02 -.375E+01 0.106E+01 0.565E+00 -.304E-03 -.262E-04 -.237E-03 0.965E+02 -.804E+02 -.143E+03 -.986E+02 0.813E+02 0.147E+03 0.194E+01 -.108E+01 -.342E+01 0.533E-04 -.148E-03 -.256E-04 -.546E+02 -.145E+03 0.610E+02 0.612E+02 0.152E+03 -.645E+02 -.634E+01 -.744E+01 0.349E+01 -.264E-05 -.932E-04 -.201E-03 0.981E+01 0.418E+02 -.283E+02 -.982E+01 -.443E+02 0.301E+02 -.412E-02 0.256E+01 -.186E+01 0.622E-05 -.119E-03 0.737E-05 0.445E+02 0.170E+02 0.272E+02 -.467E+02 -.170E+02 -.290E+02 0.242E+01 0.181E-01 0.190E+01 -.708E-04 -.319E-04 -.936E-04 -.306E+02 0.207E+02 0.420E+02 0.319E+02 -.218E+02 -.448E+02 -.117E+01 0.124E+01 0.270E+01 0.747E-04 -.137E-03 -.125E-03 -.462E+02 0.857E+01 -.268E+02 0.483E+02 -.861E+01 0.291E+02 -.216E+01 0.138E+00 -.225E+01 0.121E-03 -.552E-04 0.343E-04 0.507E+02 -.114E+02 -.179E+02 -.539E+02 0.118E+02 0.182E+02 0.319E+01 -.334E+00 -.277E+00 -.100E-03 0.816E-06 0.409E-04 -.118E+02 -.244E+02 -.484E+02 0.136E+02 0.258E+02 0.509E+02 -.169E+01 -.135E+01 -.245E+01 0.408E-04 0.761E-04 0.112E-03 0.746E+01 -.444E+02 0.115E+02 -.863E+01 0.463E+02 -.114E+02 0.122E+01 -.216E+01 -.991E-01 0.241E-04 0.118E-03 -.537E-04 -.874E+01 -.207E+02 0.463E+02 0.925E+01 0.211E+02 -.490E+02 -.174E+00 -.494E+00 0.291E+01 0.427E-04 0.973E-04 -.833E-04 -.377E+02 -.283E+02 -.205E+02 0.397E+02 0.292E+02 0.221E+02 -.200E+01 -.917E+00 -.194E+01 -.669E-05 0.971E-04 -.292E-04 0.450E+02 -.976E+02 0.361E+01 -.473E+02 0.105E+03 -.422E+01 0.222E+01 -.757E+01 0.497E+00 0.392E-04 -.170E-04 -.353E-04 ----------------------------------------------------------------------------------------------- 0.233E+02 -.310E+02 -.177E+02 -.107E-12 0.171E-12 -.888E-14 -.233E+02 0.310E+02 0.177E+02 0.683E-04 -.123E-02 -.212E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71525 2.28052 4.89122 -0.088864 0.033624 0.027673 5.34725 4.83854 4.31765 -0.030196 0.065210 -0.013851 3.22102 3.58187 6.69374 -0.015843 -0.051098 -0.144520 3.27153 5.95515 5.33752 -0.273891 0.087138 0.160125 3.30578 2.24281 5.71719 -0.017474 -0.076814 -0.020286 5.94029 3.32883 4.49962 -0.271541 0.121607 -0.068117 2.84459 5.15871 6.76690 -0.165907 -0.164187 0.263204 5.09286 6.51779 4.28254 0.317657 0.155676 -0.023970 3.29658 1.03842 6.59937 -0.018270 0.123649 -0.055035 2.12173 2.24292 4.78685 0.249592 0.019370 0.121039 6.49388 2.77159 3.24035 0.058356 0.148357 -0.116023 6.96698 3.27276 5.58042 -0.032547 0.100131 0.031601 1.37672 5.33180 6.89521 -0.087047 0.064317 0.069355 3.60527 5.77804 7.87388 0.030040 0.022651 0.122892 4.16368 7.76333 4.44973 0.056520 -0.204987 -0.040428 5.22050 6.74791 2.79678 0.339766 -0.142002 0.178388 6.14129 6.97853 5.27420 -0.058704 -0.090361 -0.377830 2.97568 6.89567 5.30742 0.008352 -0.212282 -0.114219 ----------------------------------------------------------------------------------- total drift: -0.005342 0.026609 0.004812 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.2386243302 eV energy without entropy= -89.2511702338 energy(sigma->0) = -89.24280630 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.969 0.005 4.212 2 1.232 2.970 0.004 4.205 3 1.236 2.975 0.005 4.216 4 1.253 2.943 0.010 4.205 5 0.671 0.949 0.300 1.920 6 0.668 0.950 0.307 1.925 7 0.679 0.963 0.293 1.936 8 0.662 0.888 0.211 1.760 9 0.151 0.001 0.000 0.152 10 0.150 0.001 0.000 0.151 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.149 0.001 0.000 0.150 17 0.148 0.001 0.000 0.149 18 0.146 0.006 0.000 0.153 -------------------------------------------------- tot 9.14 15.62 1.14 25.90 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 158.585 User time (sec): 157.713 System time (sec): 0.872 Elapsed time (sec): 158.776 Maximum memory used (kb): 889160. Average memory used (kb): N/A Minor page faults: 169881 Major page faults: 0 Voluntary context switches: 2766