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 2024.09.29 21:15:16 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 0.469 0.238 0.474- 5 1.65 6 1.66 2 0.553 0.476 0.372- 6 1.65 8 1.66 3 0.332 0.376 0.660- 5 1.62 7 1.66 4 0.285 0.641 0.609- 18 0.97 7 1.68 5 0.329 0.246 0.562- 9 1.50 10 1.50 3 1.62 1 1.65 6 0.600 0.329 0.432- 11 1.50 12 1.51 2 1.65 1 1.66 7 0.270 0.516 0.721- 13 1.49 14 1.50 3 1.66 4 1.68 8 0.522 0.639 0.378- 16 1.47 17 1.49 15 1.49 2 1.66 9 0.321 0.122 0.645- 5 1.50 10 0.214 0.255 0.466- 5 1.50 11 0.672 0.247 0.329- 6 1.50 12 0.688 0.344 0.554- 6 1.51 13 0.124 0.495 0.736- 7 1.49 14 0.343 0.539 0.850- 7 1.50 15 0.387 0.698 0.352- 8 1.49 16 0.603 0.702 0.272- 8 1.47 17 0.565 0.685 0.513- 8 1.49 18 0.334 0.724 0.604- 4 0.97 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) 0.468695720 0.238147140 0.474440600 0.552660180 0.475894120 0.371827840 0.332476510 0.375619750 0.659901660 0.284743260 0.640910250 0.608988990 0.329000730 0.246356540 0.561862870 0.600301770 0.329353350 0.432184620 0.270282610 0.516475890 0.720832280 0.522108490 0.639166200 0.378176350 0.320636740 0.122246950 0.645333610 0.213663410 0.255164830 0.466230550 0.672340320 0.246575790 0.329246760 0.687655290 0.344121820 0.554344600 0.123966010 0.495285330 0.736252770 0.342583850 0.538677470 0.850071610 0.387052600 0.697539090 0.351972200 0.602870470 0.701736430 0.272169640 0.565132220 0.685171150 0.513266910 0.333915950 0.724075870 0.603954120 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) 0.46869572 0.23814714 0.47444060 0.55266018 0.47589412 0.37182784 0.33247651 0.37561975 0.65990166 0.28474326 0.64091025 0.60898899 0.32900073 0.24635654 0.56186287 0.60030177 0.32935335 0.43218462 0.27028261 0.51647589 0.72083228 0.52210849 0.63916620 0.37817635 0.32063674 0.12224695 0.64533361 0.21366341 0.25516483 0.46623055 0.67234032 0.24657579 0.32924676 0.68765529 0.34412182 0.55434460 0.12396601 0.49528533 0.73625277 0.34258385 0.53867747 0.85007161 0.38705260 0.69753909 0.35197220 0.60287047 0.70173643 0.27216964 0.56513222 0.68517115 0.51326691 0.33391595 0.72407587 0.60395412 position of ions in cartesian coordinates (Angst): 4.68695720 2.38147140 4.74440600 5.52660180 4.75894120 3.71827840 3.32476510 3.75619750 6.59901660 2.84743260 6.40910250 6.08988990 3.29000730 2.46356540 5.61862870 6.00301770 3.29353350 4.32184620 2.70282610 5.16475890 7.20832280 5.22108490 6.39166200 3.78176350 3.20636740 1.22246950 6.45333610 2.13663410 2.55164830 4.66230550 6.72340320 2.46575790 3.29246760 6.87655290 3.44121820 5.54344600 1.23966010 4.95285330 7.36252770 3.42583850 5.38677470 8.50071610 3.87052600 6.97539090 3.51972200 6.02870470 7.01736430 2.72169640 5.65132220 6.85171150 5.13266910 3.33915950 7.24075870 6.03954120 -------------------------------------------------------------------------------------------------------- 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 1340 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3650515E+03 (-0.1427799E+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 = 876.95496598 -Hartree energ DENC = -2675.18929636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.68980140 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00186600 eigenvalues EBANDS = -269.13061819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.05153683 eV energy without entropy = 365.04967083 energy(sigma->0) = 365.05091483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3609665E+03 (-0.3469353E+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 = 876.95496598 -Hartree energ DENC = -2675.18929636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.68980140 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00315457 eigenvalues EBANDS = -630.09844887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.08499471 eV energy without entropy = 4.08184014 energy(sigma->0) = 4.08394319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9940332E+02 (-0.9905882E+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 = 876.95496598 -Hartree energ DENC = -2675.18929636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.68980140 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01778607 eigenvalues EBANDS = -729.51640348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.31832839 eV energy without entropy = -95.33611446 energy(sigma->0) = -95.32425708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4529623E+01 (-0.4517443E+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 = 876.95496598 -Hartree energ DENC = -2675.18929636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.68980140 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02424956 eigenvalues EBANDS = -734.05249033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.84795175 eV energy without entropy = -99.87220131 energy(sigma->0) = -99.85603494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8925697E-01 (-0.8920747E-01) number of electron 49.9999960 magnetization augmentation part 2.6823138 magnetization Broyden mixing: rms(total) = 0.21978E+01 rms(broyden)= 0.21968E+01 rms(prec ) = 0.27125E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2675.18929636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.68980140 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02376923 eigenvalues EBANDS = -734.14126696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.93720872 eV energy without entropy = -99.96097795 energy(sigma->0) = -99.94513179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8603056E+01 (-0.3112922E+01) number of electron 49.9999963 magnetization augmentation part 2.1156880 magnetization Broyden mixing: rms(total) = 0.11488E+01 rms(broyden)= 0.11484E+01 rms(prec ) = 0.12825E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 1.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2777.74404666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.41769339 PAW double counting = 3062.51895113 -3000.92507895 entropy T*S EENTRO = 0.01841075 eigenvalues EBANDS = -628.21019928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33415244 eV energy without entropy = -91.35256320 energy(sigma->0) = -91.34028936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7903394E+00 (-0.1816045E+00) number of electron 49.9999963 magnetization augmentation part 2.0285241 magnetization Broyden mixing: rms(total) = 0.48126E+00 rms(broyden)= 0.48119E+00 rms(prec ) = 0.58938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 1.1511 1.3532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2802.66254710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.42062924 PAW double counting = 4604.14909068 -4542.66311896 entropy T*S EENTRO = 0.01683802 eigenvalues EBANDS = -604.39482205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54381300 eV energy without entropy = -90.56065102 energy(sigma->0) = -90.54942567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3827105E+00 (-0.5781439E-01) number of electron 49.9999964 magnetization augmentation part 2.0526292 magnetization Broyden mixing: rms(total) = 0.16849E+00 rms(broyden)= 0.16848E+00 rms(prec ) = 0.23105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 2.1836 1.0987 1.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2817.26961389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.63401071 PAW double counting = 5274.69778296 -5213.21106901 entropy T*S EENTRO = 0.01561258 eigenvalues EBANDS = -590.61794301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16110248 eV energy without entropy = -90.17671506 energy(sigma->0) = -90.16630668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8953764E-01 (-0.1365920E-01) number of electron 49.9999964 magnetization augmentation part 2.0544511 magnetization Broyden mixing: rms(total) = 0.43625E-01 rms(broyden)= 0.43604E-01 rms(prec ) = 0.86954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4951 2.3696 1.0955 1.0955 1.4198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2833.52856415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.67409703 PAW double counting = 5556.65879874 -5495.23357103 entropy T*S EENTRO = 0.01539159 eigenvalues EBANDS = -575.24783420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07156484 eV energy without entropy = -90.08695643 energy(sigma->0) = -90.07669537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7068739E-02 (-0.4152636E-02) number of electron 49.9999964 magnetization augmentation part 2.0449958 magnetization Broyden mixing: rms(total) = 0.30798E-01 rms(broyden)= 0.30786E-01 rms(prec ) = 0.54360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 2.2698 2.2698 0.9159 1.1083 1.1083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2841.98576628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03407253 PAW double counting = 5590.88994681 -5529.47810345 entropy T*S EENTRO = 0.01521012 eigenvalues EBANDS = -567.12997299 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06449610 eV energy without entropy = -90.07970622 energy(sigma->0) = -90.06956614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3944862E-02 (-0.6117335E-03) number of electron 49.9999964 magnetization augmentation part 2.0471487 magnetization Broyden mixing: rms(total) = 0.13707E-01 rms(broyden)= 0.13705E-01 rms(prec ) = 0.32784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5438 2.6577 1.9499 1.0333 1.1881 1.2170 1.2170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2843.44329773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00171544 PAW double counting = 5539.10400102 -5477.66116734 entropy T*S EENTRO = 0.01512025 eigenvalues EBANDS = -565.67492978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06844096 eV energy without entropy = -90.08356121 energy(sigma->0) = -90.07348104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3455282E-02 (-0.6262720E-03) number of electron 49.9999964 magnetization augmentation part 2.0505825 magnetization Broyden mixing: rms(total) = 0.12720E-01 rms(broyden)= 0.12711E-01 rms(prec ) = 0.23068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5279 2.6375 2.6375 0.9540 1.1360 1.1360 1.0971 1.0971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2845.95142085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07346512 PAW double counting = 5537.08309910 -5475.62770441 entropy T*S EENTRO = 0.01511629 eigenvalues EBANDS = -563.25456867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07189624 eV energy without entropy = -90.08701253 energy(sigma->0) = -90.07693501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2575260E-02 (-0.1484838E-03) number of electron 49.9999964 magnetization augmentation part 2.0495128 magnetization Broyden mixing: rms(total) = 0.75167E-02 rms(broyden)= 0.75156E-02 rms(prec ) = 0.14906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6619 3.3914 2.3967 2.2371 0.9441 1.0887 1.0887 1.0744 1.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2846.79968359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06089103 PAW double counting = 5520.23638295 -5458.77784567 entropy T*S EENTRO = 0.01506133 eigenvalues EBANDS = -562.39939473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07447150 eV energy without entropy = -90.08953283 energy(sigma->0) = -90.07949195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3088772E-02 (-0.1272822E-03) number of electron 49.9999964 magnetization augmentation part 2.0482342 magnetization Broyden mixing: rms(total) = 0.53194E-02 rms(broyden)= 0.53166E-02 rms(prec ) = 0.88673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6868 4.2295 2.5191 2.3154 1.1101 1.1101 1.0283 0.8896 0.9896 0.9896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2848.32692397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10016015 PAW double counting = 5531.75209861 -5470.29394009 entropy T*S EENTRO = 0.01500019 eigenvalues EBANDS = -560.91407236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07756028 eV energy without entropy = -90.09256047 energy(sigma->0) = -90.08256034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2061036E-02 (-0.2291387E-04) number of electron 49.9999964 magnetization augmentation part 2.0477747 magnetization Broyden mixing: rms(total) = 0.35555E-02 rms(broyden)= 0.35549E-02 rms(prec ) = 0.57510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7969 5.3090 2.6604 2.3004 1.5337 1.0770 1.0770 1.0836 1.0836 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2848.69637743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10472611 PAW double counting = 5533.46957149 -5472.01285355 entropy T*S EENTRO = 0.01498652 eigenvalues EBANDS = -560.54979163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07962131 eV energy without entropy = -90.09460784 energy(sigma->0) = -90.08461682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1565908E-02 (-0.5169725E-04) number of electron 49.9999964 magnetization augmentation part 2.0490473 magnetization Broyden mixing: rms(total) = 0.30180E-02 rms(broyden)= 0.30147E-02 rms(prec ) = 0.42858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8855 5.7953 2.8272 2.7088 1.8684 1.0679 1.0679 1.3019 1.1344 1.1344 0.9171 0.9171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2848.74591295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09589972 PAW double counting = 5530.12828780 -5468.66894241 entropy T*S EENTRO = 0.01498301 eigenvalues EBANDS = -560.49561957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08118722 eV energy without entropy = -90.09617023 energy(sigma->0) = -90.08618156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 914 total energy-change (2. order) :-0.8630373E-03 (-0.2098767E-04) number of electron 49.9999964 magnetization augmentation part 2.0487865 magnetization Broyden mixing: rms(total) = 0.11923E-02 rms(broyden)= 0.11911E-02 rms(prec ) = 0.16501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9122 6.6443 3.3008 2.5516 2.0735 1.0549 1.0549 1.3598 1.1223 1.1223 0.9074 0.9074 0.8472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2848.82252748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09586415 PAW double counting = 5532.49787554 -5471.03903224 entropy T*S EENTRO = 0.01496646 eigenvalues EBANDS = -560.41931386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08205026 eV energy without entropy = -90.09701672 energy(sigma->0) = -90.08703908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1564930E-03 (-0.3596823E-05) number of electron 49.9999964 magnetization augmentation part 2.0487885 magnetization Broyden mixing: rms(total) = 0.83946E-03 rms(broyden)= 0.83908E-03 rms(prec ) = 0.11755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9459 7.0077 3.6567 2.4615 2.4615 1.5866 1.0241 1.0241 1.0937 1.0937 1.0448 1.0448 0.8986 0.8986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2848.77872895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09338056 PAW double counting = 5532.04867744 -5470.58949545 entropy T*S EENTRO = 0.01496885 eigenvalues EBANDS = -560.46112638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08220675 eV energy without entropy = -90.09717560 energy(sigma->0) = -90.08719637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.1548869E-03 (-0.2388753E-05) number of electron 49.9999964 magnetization augmentation part 2.0487230 magnetization Broyden mixing: rms(total) = 0.25738E-03 rms(broyden)= 0.25706E-03 rms(prec ) = 0.41477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9472 7.4023 3.9837 2.6217 2.3178 1.5823 1.0391 1.0391 1.1589 1.1589 1.0616 1.0616 1.0582 0.8878 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2848.76276375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09285518 PAW double counting = 5532.32672796 -5470.86750274 entropy T*S EENTRO = 0.01496878 eigenvalues EBANDS = -560.47676423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08236164 eV energy without entropy = -90.09733041 energy(sigma->0) = -90.08735123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4192474E-04 (-0.4922750E-06) number of electron 49.9999964 magnetization augmentation part 2.0486684 magnetization Broyden mixing: rms(total) = 0.23130E-03 rms(broyden)= 0.23121E-03 rms(prec ) = 0.33844E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9920 7.6411 4.3103 2.6306 2.4939 1.9329 1.5927 1.0399 1.0399 1.1531 1.1531 1.0837 1.0837 0.9140 0.9140 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2848.76505643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09330439 PAW double counting = 5532.63807862 -5471.17906245 entropy T*S EENTRO = 0.01496686 eigenvalues EBANDS = -560.47475173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08240356 eV energy without entropy = -90.09737042 energy(sigma->0) = -90.08739252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.4264151E-04 (-0.4868491E-06) number of electron 49.9999964 magnetization augmentation part 2.0486627 magnetization Broyden mixing: rms(total) = 0.13918E-03 rms(broyden)= 0.13915E-03 rms(prec ) = 0.18503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0204 7.8236 4.8535 2.9509 2.5406 2.1255 1.6336 1.0459 1.0459 1.1766 1.1766 1.1098 1.1098 0.9727 0.9727 0.8945 0.8945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2848.75933981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09318826 PAW double counting = 5532.39425471 -5470.93530080 entropy T*S EENTRO = 0.01496649 eigenvalues EBANDS = -560.48033223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08244620 eV energy without entropy = -90.09741269 energy(sigma->0) = -90.08743503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7484216E-05 (-0.1555533E-06) number of electron 49.9999964 magnetization augmentation part 2.0486627 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 876.95496598 -Hartree energ DENC = -2848.75739185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09306764 PAW double counting = 5532.26448782 -5470.80551454 entropy T*S EENTRO = 0.01496609 eigenvalues EBANDS = -560.48218601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08245369 eV energy without entropy = -90.09741978 energy(sigma->0) = -90.08744238 -------------------------------------------------------------------------------------------------------- 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 -79.5115 2 -79.6965 3 -79.7102 4 -79.6342 5 -93.0678 6 -93.1649 7 -93.2244 8 -92.7804 9 -39.5851 10 -39.5372 11 -39.5518 12 -39.5230 13 -39.6397 14 -39.7798 15 -39.7580 16 -39.5559 17 -39.7047 18 -44.0704 E-fermi : -5.6799 XC(G=0): -2.6555 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1199 2.00000 2 -23.8444 2.00000 3 -23.6111 2.00000 4 -23.2313 2.00000 5 -14.0917 2.00000 6 -13.5363 2.00000 7 -12.6886 2.00000 8 -11.6147 2.00000 9 -10.5181 2.00000 10 -9.8316 2.00000 11 -9.3602 2.00000 12 -9.2568 2.00000 13 -8.9034 2.00000 14 -8.5023 2.00000 15 -8.4596 2.00000 16 -8.1163 2.00000 17 -7.7637 2.00000 18 -7.4341 2.00000 19 -7.0842 2.00000 20 -6.8721 2.00000 21 -6.8157 2.00000 22 -6.3533 2.00002 23 -6.2697 2.00025 24 -6.1071 2.01006 25 -5.8445 1.99124 26 -0.1741 0.00000 27 0.0618 0.00000 28 0.5244 0.00000 29 0.6220 0.00000 30 0.6846 0.00000 31 1.2206 0.00000 32 1.3241 0.00000 33 1.4915 0.00000 34 1.5632 0.00000 35 1.7881 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1203 2.00000 2 -23.8449 2.00000 3 -23.6116 2.00000 4 -23.2318 2.00000 5 -14.0919 2.00000 6 -13.5366 2.00000 7 -12.6891 2.00000 8 -11.6153 2.00000 9 -10.5176 2.00000 10 -9.8314 2.00000 11 -9.3624 2.00000 12 -9.2574 2.00000 13 -8.9033 2.00000 14 -8.5021 2.00000 15 -8.4596 2.00000 16 -8.1167 2.00000 17 -7.7651 2.00000 18 -7.4347 2.00000 19 -7.0865 2.00000 20 -6.8735 2.00000 21 -6.8172 2.00000 22 -6.3545 2.00002 23 -6.2714 2.00024 24 -6.1021 2.01100 25 -5.8492 2.00186 26 -0.1566 0.00000 27 0.1877 0.00000 28 0.5235 0.00000 29 0.6701 0.00000 30 0.7352 0.00000 31 0.9281 0.00000 32 1.2926 0.00000 33 1.4031 0.00000 34 1.6170 0.00000 35 1.6984 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1205 2.00000 2 -23.8450 2.00000 3 -23.6115 2.00000 4 -23.2318 2.00000 5 -14.0909 2.00000 6 -13.5366 2.00000 7 -12.6917 2.00000 8 -11.6151 2.00000 9 -10.5144 2.00000 10 -9.8306 2.00000 11 -9.3602 2.00000 12 -9.2619 2.00000 13 -8.9029 2.00000 14 -8.5047 2.00000 15 -8.4622 2.00000 16 -8.1178 2.00000 17 -7.7666 2.00000 18 -7.4330 2.00000 19 -7.0856 2.00000 20 -6.8687 2.00000 21 -6.8125 2.00000 22 -6.3602 2.00002 23 -6.2686 2.00026 24 -6.1077 2.00995 25 -5.8382 1.97567 26 -0.1478 0.00000 27 0.0760 0.00000 28 0.4281 0.00000 29 0.6328 0.00000 30 0.8656 0.00000 31 1.0111 0.00000 32 1.1565 0.00000 33 1.4718 0.00000 34 1.5445 0.00000 35 1.6504 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.1205 2.00000 2 -23.8449 2.00000 3 -23.6115 2.00000 4 -23.2317 2.00000 5 -14.0920 2.00000 6 -13.5364 2.00000 7 -12.6892 2.00000 8 -11.6154 2.00000 9 -10.5177 2.00000 10 -9.8323 2.00000 11 -9.3619 2.00000 12 -9.2566 2.00000 13 -8.9036 2.00000 14 -8.5019 2.00000 15 -8.4593 2.00000 16 -8.1179 2.00000 17 -7.7645 2.00000 18 -7.4350 2.00000 19 -7.0862 2.00000 20 -6.8705 2.00000 21 -6.8169 2.00000 22 -6.3547 2.00002 23 -6.2704 2.00024 24 -6.1082 2.00987 25 -5.8458 1.99438 26 -0.1605 0.00000 27 0.1912 0.00000 28 0.4519 0.00000 29 0.6566 0.00000 30 0.7225 0.00000 31 1.0692 0.00000 32 1.2503 0.00000 33 1.4305 0.00000 34 1.5506 0.00000 35 1.6546 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.1203 2.00000 2 -23.8449 2.00000 3 -23.6116 2.00000 4 -23.2318 2.00000 5 -14.0908 2.00000 6 -13.5367 2.00000 7 -12.6918 2.00000 8 -11.6151 2.00000 9 -10.5137 2.00000 10 -9.8301 2.00000 11 -9.3620 2.00000 12 -9.2622 2.00000 13 -8.9022 2.00000 14 -8.5039 2.00000 15 -8.4619 2.00000 16 -8.1175 2.00000 17 -7.7673 2.00000 18 -7.4327 2.00000 19 -7.0871 2.00000 20 -6.8695 2.00000 21 -6.8131 2.00000 22 -6.3606 2.00002 23 -6.2695 2.00025 24 -6.1017 2.01108 25 -5.8424 1.98631 26 -0.1390 0.00000 27 0.1504 0.00000 28 0.5691 0.00000 29 0.6185 0.00000 30 0.8618 0.00000 31 0.9829 0.00000 32 1.1817 0.00000 33 1.2908 0.00000 34 1.5144 0.00000 35 1.6100 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1202 2.00000 2 -23.8449 2.00000 3 -23.6115 2.00000 4 -23.2319 2.00000 5 -14.0909 2.00000 6 -13.5365 2.00000 7 -12.6918 2.00000 8 -11.6153 2.00000 9 -10.5139 2.00000 10 -9.8311 2.00000 11 -9.3613 2.00000 12 -9.2614 2.00000 13 -8.9026 2.00000 14 -8.5039 2.00000 15 -8.4615 2.00000 16 -8.1188 2.00000 17 -7.7668 2.00000 18 -7.4332 2.00000 19 -7.0865 2.00000 20 -6.8665 2.00000 21 -6.8129 2.00000 22 -6.3609 2.00002 23 -6.2685 2.00026 24 -6.1078 2.00994 25 -5.8383 1.97597 26 -0.1094 0.00000 27 0.1116 0.00000 28 0.4463 0.00000 29 0.6816 0.00000 30 0.8287 0.00000 31 0.9842 0.00000 32 1.1924 0.00000 33 1.3094 0.00000 34 1.5033 0.00000 35 1.6626 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1204 2.00000 2 -23.8449 2.00000 3 -23.6115 2.00000 4 -23.2318 2.00000 5 -14.0919 2.00000 6 -13.5365 2.00000 7 -12.6892 2.00000 8 -11.6154 2.00000 9 -10.5169 2.00000 10 -9.8318 2.00000 11 -9.3635 2.00000 12 -9.2569 2.00000 13 -8.9029 2.00000 14 -8.5011 2.00000 15 -8.4590 2.00000 16 -8.1177 2.00000 17 -7.7654 2.00000 18 -7.4348 2.00000 19 -7.0878 2.00000 20 -6.8712 2.00000 21 -6.8174 2.00000 22 -6.3552 2.00002 23 -6.2714 2.00024 24 -6.1024 2.01094 25 -5.8496 2.00287 26 -0.1464 0.00000 27 0.2619 0.00000 28 0.5761 0.00000 29 0.6319 0.00000 30 0.8844 0.00000 31 0.9463 0.00000 32 1.1642 0.00000 33 1.2964 0.00000 34 1.4747 0.00000 35 1.6569 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1200 2.00000 2 -23.8445 2.00000 3 -23.6111 2.00000 4 -23.2314 2.00000 5 -14.0907 2.00000 6 -13.5364 2.00000 7 -12.6915 2.00000 8 -11.6149 2.00000 9 -10.5128 2.00000 10 -9.8302 2.00000 11 -9.3627 2.00000 12 -9.2613 2.00000 13 -8.9015 2.00000 14 -8.5027 2.00000 15 -8.4607 2.00000 16 -8.1182 2.00000 17 -7.7672 2.00000 18 -7.4322 2.00000 19 -7.0876 2.00000 20 -6.8669 2.00000 21 -6.8124 2.00000 22 -6.3609 2.00002 23 -6.2690 2.00025 24 -6.1016 2.01110 25 -5.8421 1.98566 26 -0.1057 0.00000 27 0.1754 0.00000 28 0.5612 0.00000 29 0.5950 0.00000 30 0.9442 0.00000 31 1.0969 0.00000 32 1.1786 0.00000 33 1.3295 0.00000 34 1.4612 0.00000 35 1.5964 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 13.651 -16.724 -0.046 -0.022 0.005 0.058 0.027 -0.007 -16.724 20.519 0.059 0.028 -0.007 -0.074 -0.035 0.008 -0.046 0.059 -10.217 0.011 -0.036 12.616 -0.014 0.048 -0.022 0.028 0.011 -10.216 0.059 -0.014 12.615 -0.079 0.005 -0.007 -0.036 0.059 -10.309 0.048 -0.079 12.739 0.058 -0.074 12.616 -0.014 0.048 -15.496 0.019 -0.065 0.027 -0.035 -0.014 12.615 -0.079 0.019 -15.494 0.106 -0.007 0.008 0.048 -0.079 12.739 -0.065 0.106 -15.662 total augmentation occupancy for first ion, spin component: 1 2.994 0.564 0.158 0.074 -0.018 0.064 0.030 -0.007 0.564 0.138 0.150 0.070 -0.016 0.030 0.014 -0.003 0.158 0.150 2.260 -0.018 0.067 0.280 -0.014 0.049 0.074 0.070 -0.018 2.278 -0.115 -0.014 0.283 -0.082 -0.018 -0.016 0.067 -0.115 2.445 0.049 -0.082 0.408 0.064 0.030 0.280 -0.014 0.049 0.039 -0.004 0.014 0.030 0.014 -0.014 0.283 -0.082 -0.004 0.041 -0.023 -0.007 -0.003 0.049 -0.082 0.408 0.014 -0.023 0.076 ------------------------ 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 -56.79159 1062.46427 -128.71979 -71.39692 -39.35002 -590.70347 Hartree 712.65453 1452.68045 683.42388 -60.45127 -22.77356 -431.73330 E(xc) -203.93387 -202.86880 -204.03764 0.07562 -0.07257 -0.33266 Local -1243.17972 -3056.85244 -1150.13857 139.36111 60.48362 1011.24317 n-local 15.71186 15.05126 15.21669 -1.14619 -0.37317 0.48813 augment 7.84647 6.05271 8.37173 -0.38586 0.19013 0.35887 Kinetic 756.52705 708.78355 764.15651 -4.40434 3.90991 9.96967 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.6322257 -7.1559543 -4.1941324 1.6521366 2.0143462 -0.7095929 in kB -5.8194697 -11.4651078 -6.7197439 2.6470159 3.2273398 -1.1368936 external PRESSURE = -8.0014405 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 ----------------------------------------------------------------------------------------------- -.331E+02 0.183E+03 0.641E+02 0.352E+02 -.202E+03 -.730E+02 -.211E+01 0.190E+02 0.891E+01 0.294E-03 -.820E-03 -.815E-04 -.652E+02 -.426E+02 0.132E+03 0.630E+02 0.394E+02 -.145E+03 0.186E+01 0.314E+01 0.131E+02 0.278E-03 0.281E-03 0.787E-04 0.210E+02 0.473E+02 -.132E+03 -.862E+01 -.478E+02 0.141E+03 -.124E+02 0.124E+01 -.861E+01 0.715E-04 -.227E-03 0.346E-03 0.910E+02 -.136E+03 0.193E+02 -.111E+03 0.124E+03 -.392E+02 0.198E+02 0.116E+02 0.204E+02 -.218E-03 0.435E-03 0.870E-04 0.117E+03 0.135E+03 -.354E+00 -.120E+03 -.136E+03 0.149E+00 0.257E+01 0.118E+01 -.254E+00 -.521E-04 -.389E-03 0.105E-04 -.162E+03 0.586E+02 0.230E+02 0.166E+03 -.611E+02 -.217E+02 -.351E+01 0.233E+01 -.120E+01 0.802E-04 -.345E-04 -.365E-04 0.771E+02 -.393E+02 -.147E+03 -.796E+02 0.391E+02 0.151E+03 0.275E+01 0.608E+00 -.461E+01 -.137E-03 0.294E-03 0.112E-03 -.132E+02 -.133E+03 0.474E+02 0.149E+02 0.139E+03 -.475E+02 -.128E+01 -.611E+01 0.231E+00 0.127E-03 0.990E-04 -.488E-04 0.118E+02 0.421E+02 -.255E+02 -.120E+02 -.445E+02 0.271E+02 0.168E+00 0.257E+01 -.174E+01 -.359E-04 -.109E-03 0.216E-04 0.441E+02 0.127E+02 0.283E+02 -.463E+02 -.125E+02 -.302E+02 0.236E+01 -.175E+00 0.199E+01 -.721E-04 -.612E-04 0.542E-05 -.329E+02 0.272E+02 0.320E+02 0.342E+02 -.286E+02 -.340E+02 -.148E+01 0.176E+01 0.208E+01 0.385E-04 -.829E-04 -.228E-04 -.417E+02 0.335E+01 -.308E+02 0.432E+02 -.291E+01 0.330E+02 -.176E+01 -.239E+00 -.247E+01 0.735E-04 -.263E-04 0.427E-04 0.488E+02 0.117E+01 -.190E+02 -.520E+02 -.155E+01 0.194E+02 0.315E+01 0.453E+00 -.303E+00 -.694E-04 -.347E-05 0.331E-04 -.114E+02 -.110E+02 -.465E+02 0.128E+02 0.116E+02 0.490E+02 -.151E+01 -.408E+00 -.271E+01 0.191E-04 0.329E-04 0.764E-04 0.266E+02 -.264E+02 0.230E+02 -.296E+02 0.271E+02 -.235E+02 0.275E+01 -.132E+01 0.561E+00 0.448E-04 0.891E-04 -.923E-07 -.230E+02 -.267E+02 0.314E+02 0.251E+02 0.281E+02 -.339E+02 -.172E+01 -.138E+01 0.232E+01 -.787E-05 0.680E-04 -.314E-05 -.244E+02 -.284E+02 -.249E+02 0.253E+02 0.294E+02 0.278E+02 -.930E+00 -.917E+00 -.278E+01 -.662E-05 0.768E-04 -.858E-05 -.350E+02 -.922E+02 -.369E+00 0.393E+02 0.992E+02 0.944E-01 -.413E+01 -.727E+01 0.682E+00 -.435E-04 -.898E-05 0.302E-04 ----------------------------------------------------------------------------------------------- -.455E+01 -.261E+02 -.256E+02 0.426E-13 -.568E-13 0.867E-13 0.455E+01 0.261E+02 0.256E+02 0.384E-03 -.387E-03 0.643E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68696 2.38147 4.74441 0.007420 0.209219 0.025319 5.52660 4.75894 3.71828 -0.256533 -0.131858 0.036114 3.32477 3.75620 6.59902 -0.067481 0.744775 0.393506 2.84743 6.40910 6.08989 -0.347899 -0.817424 0.441999 3.29001 2.46357 5.61863 0.067626 -0.492434 -0.459080 6.00302 3.29353 4.32185 -0.178420 -0.178428 0.094175 2.70283 5.16476 7.20832 0.212487 0.419720 -0.699645 5.22108 6.39166 3.78176 0.502654 -0.084620 0.106792 3.20637 1.22247 6.45334 0.008893 0.129226 -0.089838 2.13663 2.55165 4.66231 0.118248 0.001072 0.131455 6.72340 2.46576 3.29247 -0.166699 0.396882 0.057712 6.87655 3.44122 5.54345 -0.189759 0.202094 -0.262989 1.23966 4.95285 7.36253 0.017249 0.071572 0.090975 3.42584 5.38677 8.50072 -0.091609 0.162927 -0.186676 3.87053 6.97539 3.51972 -0.205803 -0.593754 0.052820 6.02870 7.01736 2.72170 0.382842 0.095241 -0.181148 5.65132 6.85171 5.13267 0.030134 0.127833 0.042008 3.33916 7.24076 6.03954 0.156650 -0.262043 0.406502 ----------------------------------------------------------------------------------- total drift: -0.002550 -0.008720 0.004856 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0824536873 eV energy without entropy= -90.0974197760 energy(sigma->0) = -90.08744238 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.963 0.005 4.206 2 1.230 2.966 0.004 4.200 3 1.234 2.982 0.004 4.220 4 1.233 2.956 0.008 4.197 5 0.670 0.957 0.311 1.938 6 0.666 0.932 0.292 1.890 7 0.667 0.930 0.284 1.881 8 0.684 0.973 0.201 1.858 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.151 11 0.150 0.001 0.000 0.150 12 0.150 0.001 0.000 0.150 13 0.152 0.001 0.000 0.153 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.150 16 0.154 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.151 0.006 0.000 0.158 -------------------------------------------------- tot 9.13 15.67 1.11 25.91 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): 161.484 User time (sec): 160.640 System time (sec): 0.844 Elapsed time (sec): 161.640 Maximum memory used (kb): 886008. Average memory used (kb): N/A Minor page faults: 151319 Major page faults: 0 Voluntary context switches: 3933