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 22:08:43 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.238 0.475- 5 1.64 6 1.64 2 0.543 0.475 0.375- 6 1.64 8 1.65 3 0.334 0.377 0.659- 5 1.63 7 1.65 4 0.281 0.637 0.602- 18 0.97 7 1.66 5 0.330 0.246 0.563- 10 1.49 9 1.49 3 1.63 1 1.64 6 0.596 0.331 0.432- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.270 0.517 0.717- 13 1.47 14 1.49 3 1.65 4 1.66 8 0.529 0.640 0.378- 15 1.47 16 1.51 17 1.51 2 1.65 9 0.322 0.123 0.645- 5 1.49 10 0.215 0.253 0.469- 5 1.49 11 0.668 0.255 0.328- 6 1.48 12 0.685 0.349 0.550- 6 1.48 13 0.125 0.499 0.737- 7 1.47 14 0.341 0.546 0.844- 7 1.49 15 0.388 0.679 0.358- 8 1.47 16 0.612 0.702 0.269- 8 1.51 17 0.568 0.688 0.516- 8 1.51 18 0.336 0.716 0.613- 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) 0.468004430 0.238185570 0.475000560 0.543299680 0.475202660 0.374508420 0.334042640 0.377248560 0.659111250 0.281062750 0.636563880 0.602384090 0.329839700 0.246418460 0.562683210 0.596222940 0.331131200 0.432267880 0.269598140 0.517244410 0.717059370 0.528679390 0.639820540 0.378452620 0.321881600 0.123098250 0.645421690 0.214793380 0.253175180 0.468827370 0.668407190 0.255055170 0.328119280 0.684554910 0.348783930 0.550069890 0.124621190 0.499064790 0.736676570 0.340884050 0.546132660 0.844287510 0.388263640 0.679405930 0.358497320 0.611617280 0.702362410 0.268572640 0.568232850 0.687858350 0.516281540 0.336080370 0.715766000 0.612836790 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) 0.46800443 0.23818557 0.47500056 0.54329968 0.47520266 0.37450842 0.33404264 0.37724856 0.65911125 0.28106275 0.63656388 0.60238409 0.32983970 0.24641846 0.56268321 0.59622294 0.33113120 0.43226788 0.26959814 0.51724441 0.71705937 0.52867939 0.63982054 0.37845262 0.32188160 0.12309825 0.64542169 0.21479338 0.25317518 0.46882737 0.66840719 0.25505517 0.32811928 0.68455491 0.34878393 0.55006989 0.12462119 0.49906479 0.73667657 0.34088405 0.54613266 0.84428751 0.38826364 0.67940593 0.35849732 0.61161728 0.70236241 0.26857264 0.56823285 0.68785835 0.51628154 0.33608037 0.71576600 0.61283679 position of ions in cartesian coordinates (Angst): 4.68004430 2.38185570 4.75000560 5.43299680 4.75202660 3.74508420 3.34042640 3.77248560 6.59111250 2.81062750 6.36563880 6.02384090 3.29839700 2.46418460 5.62683210 5.96222940 3.31131200 4.32267880 2.69598140 5.17244410 7.17059370 5.28679390 6.39820540 3.78452620 3.21881600 1.23098250 6.45421690 2.14793380 2.53175180 4.68827370 6.68407190 2.55055170 3.28119280 6.84554910 3.48783930 5.50069890 1.24621190 4.99064790 7.36676570 3.40884050 5.46132660 8.44287510 3.88263640 6.79405930 3.58497320 6.11617280 7.02362410 2.68572640 5.68232850 6.87858350 5.16281540 3.36080370 7.15766000 6.12836790 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 4069 (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) : 0.3683123E+03 (-0.1429765E+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 = 916.39404241 -Hartree energ DENC = -2710.17746966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93608451 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00467882 eigenvalues EBANDS = -270.56046361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.31233281 eV energy without entropy = 368.31701164 energy(sigma->0) = 368.31389242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3640125E+03 (-0.3492897E+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 = 916.39404241 -Hartree energ DENC = -2710.17746966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93608451 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00426904 eigenvalues EBANDS = -634.58187621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.29986808 eV energy without entropy = 4.29559904 energy(sigma->0) = 4.29844507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9968647E+02 (-0.9934436E+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 = 916.39404241 -Hartree energ DENC = -2710.17746966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93608451 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01855651 eigenvalues EBANDS = -734.28263168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.38659993 eV energy without entropy = -95.40515644 energy(sigma->0) = -95.39278543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4756367E+01 (-0.4744728E+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 = 916.39404241 -Hartree energ DENC = -2710.17746966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93608451 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02661544 eigenvalues EBANDS = -739.04705798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14296730 eV energy without entropy = -100.16958273 energy(sigma->0) = -100.15183911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9223567E-01 (-0.9219603E-01) number of electron 49.9999918 magnetization augmentation part 2.6757022 magnetization Broyden mixing: rms(total) = 0.22276E+01 rms(broyden)= 0.22266E+01 rms(prec ) = 0.27382E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2710.17746966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93608451 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02606187 eigenvalues EBANDS = -739.13874008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23520297 eV energy without entropy = -100.26126483 energy(sigma->0) = -100.24389026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8630533E+01 (-0.3071147E+01) number of electron 49.9999929 magnetization augmentation part 2.1154933 magnetization Broyden mixing: rms(total) = 0.11735E+01 rms(broyden)= 0.11731E+01 rms(prec ) = 0.13081E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 1.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2813.33369296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67805834 PAW double counting = 3111.11965023 -3049.54171402 entropy T*S EENTRO = 0.01924108 eigenvalues EBANDS = -632.57540586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.60466960 eV energy without entropy = -91.62391067 energy(sigma->0) = -91.61108329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8358091E+00 (-0.1829211E+00) number of electron 49.9999931 magnetization augmentation part 2.0267772 magnetization Broyden mixing: rms(total) = 0.48294E+00 rms(broyden)= 0.48287E+00 rms(prec ) = 0.59103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2612 1.1385 1.3840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2839.91591616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78080816 PAW double counting = 4754.34337033 -4692.88839764 entropy T*S EENTRO = 0.01800151 eigenvalues EBANDS = -607.13592025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76886045 eV energy without entropy = -90.78686196 energy(sigma->0) = -90.77486095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3892888E+00 (-0.5648132E-01) number of electron 49.9999930 magnetization augmentation part 2.0498715 magnetization Broyden mixing: rms(total) = 0.16916E+00 rms(broyden)= 0.16914E+00 rms(prec ) = 0.23202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.2033 1.1015 1.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2855.13076069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01735817 PAW double counting = 5466.35449689 -5404.90416904 entropy T*S EENTRO = 0.01663752 eigenvalues EBANDS = -592.76232807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37957162 eV energy without entropy = -90.39620914 energy(sigma->0) = -90.38511746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9149099E-01 (-0.1412022E-01) number of electron 49.9999930 magnetization augmentation part 2.0529786 magnetization Broyden mixing: rms(total) = 0.43376E-01 rms(broyden)= 0.43353E-01 rms(prec ) = 0.87834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 2.3560 1.1051 1.1051 1.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2871.54395550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05928127 PAW double counting = 5776.65265967 -5715.25983112 entropy T*S EENTRO = 0.01643751 eigenvalues EBANDS = -577.24186608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28808064 eV energy without entropy = -90.30451815 energy(sigma->0) = -90.29355981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6850165E-02 (-0.4268893E-02) number of electron 49.9999930 magnetization augmentation part 2.0428156 magnetization Broyden mixing: rms(total) = 0.30976E-01 rms(broyden)= 0.30963E-01 rms(prec ) = 0.55063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 2.2958 2.2958 0.9095 1.1153 1.1153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2880.18541298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41410483 PAW double counting = 5808.95850507 -5747.57793950 entropy T*S EENTRO = 0.01616812 eigenvalues EBANDS = -568.93584962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28123047 eV energy without entropy = -90.29739859 energy(sigma->0) = -90.28661985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3844204E-02 (-0.6844653E-03) number of electron 49.9999930 magnetization augmentation part 2.0446791 magnetization Broyden mixing: rms(total) = 0.14512E-01 rms(broyden)= 0.14510E-01 rms(prec ) = 0.33382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 2.6682 2.0136 1.0817 1.0817 1.2129 1.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2881.84919927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38863222 PAW double counting = 5757.32578160 -5695.91269014 entropy T*S EENTRO = 0.01597566 eigenvalues EBANDS = -567.28276835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28507468 eV energy without entropy = -90.30105034 energy(sigma->0) = -90.29039990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3249306E-02 (-0.5924141E-03) number of electron 49.9999930 magnetization augmentation part 2.0482854 magnetization Broyden mixing: rms(total) = 0.11955E-01 rms(broyden)= 0.11946E-01 rms(prec ) = 0.22763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 2.7724 2.5547 0.9566 1.1467 1.1467 1.1145 1.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2884.27528477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45674548 PAW double counting = 5755.33236734 -5693.90667853 entropy T*S EENTRO = 0.01598301 eigenvalues EBANDS = -564.94065011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28832398 eV energy without entropy = -90.30430699 energy(sigma->0) = -90.29365165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2933889E-02 (-0.9954720E-04) number of electron 49.9999930 magnetization augmentation part 2.0478177 magnetization Broyden mixing: rms(total) = 0.75385E-02 rms(broyden)= 0.75380E-02 rms(prec ) = 0.14764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6986 3.6302 2.4285 2.1734 0.9371 1.0923 1.0923 1.1175 1.1175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2885.19943988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44153917 PAW double counting = 5736.55564088 -5675.12529393 entropy T*S EENTRO = 0.01590900 eigenvalues EBANDS = -564.00880671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29125787 eV energy without entropy = -90.30716687 energy(sigma->0) = -90.29656087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3188032E-02 (-0.1549190E-03) number of electron 49.9999930 magnetization augmentation part 2.0461763 magnetization Broyden mixing: rms(total) = 0.55387E-02 rms(broyden)= 0.55352E-02 rms(prec ) = 0.90334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7115 4.3075 2.5361 2.3359 1.0279 1.0279 1.1338 1.1338 1.0145 0.8859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2886.72398716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47997244 PAW double counting = 5749.97943954 -5688.55027045 entropy T*S EENTRO = 0.01581699 eigenvalues EBANDS = -562.52461088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29444590 eV energy without entropy = -90.31026290 energy(sigma->0) = -90.29971823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.2390057E-02 (-0.4047092E-04) number of electron 49.9999930 magnetization augmentation part 2.0457816 magnetization Broyden mixing: rms(total) = 0.30811E-02 rms(broyden)= 0.30799E-02 rms(prec ) = 0.51160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7875 5.3168 2.6891 2.2778 1.4550 1.0809 1.0809 1.0973 1.0973 0.8901 0.8901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2887.06421856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48343366 PAW double counting = 5751.05900288 -5689.63160975 entropy T*S EENTRO = 0.01581532 eigenvalues EBANDS = -562.18845311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29683596 eV energy without entropy = -90.31265128 energy(sigma->0) = -90.30210773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1282745E-02 (-0.3352248E-04) number of electron 49.9999930 magnetization augmentation part 2.0467288 magnetization Broyden mixing: rms(total) = 0.29932E-02 rms(broyden)= 0.29913E-02 rms(prec ) = 0.42793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8680 5.9161 3.0187 2.5288 1.8230 1.0117 1.0117 1.1392 1.1392 1.0306 1.0306 0.8980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2887.08215568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47522170 PAW double counting = 5747.85127135 -5686.42162744 entropy T*S EENTRO = 0.01581076 eigenvalues EBANDS = -562.16583299 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29811870 eV energy without entropy = -90.31392946 energy(sigma->0) = -90.30338896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 735 total energy-change (2. order) :-0.9141152E-03 (-0.1397789E-04) number of electron 49.9999930 magnetization augmentation part 2.0469873 magnetization Broyden mixing: rms(total) = 0.15586E-02 rms(broyden)= 0.15581E-02 rms(prec ) = 0.21249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8344 6.2602 2.9947 2.5216 1.9359 1.0361 1.0361 1.1414 1.1414 1.1978 0.9576 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2887.14150251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47349225 PAW double counting = 5748.79227145 -5687.36231481 entropy T*S EENTRO = 0.01578625 eigenvalues EBANDS = -562.10595905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29903282 eV energy without entropy = -90.31481907 energy(sigma->0) = -90.30429490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2142644E-03 (-0.6987825E-05) number of electron 49.9999930 magnetization augmentation part 2.0467095 magnetization Broyden mixing: rms(total) = 0.10302E-02 rms(broyden)= 0.10290E-02 rms(prec ) = 0.14294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9430 7.0391 3.7127 2.5904 2.2388 1.4825 0.9987 0.9987 1.1050 1.1050 0.9322 0.9322 1.0621 1.0621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2887.12564672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47289599 PAW double counting = 5749.53523838 -5688.10539883 entropy T*S EENTRO = 0.01578867 eigenvalues EBANDS = -562.12131817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29924708 eV energy without entropy = -90.31503576 energy(sigma->0) = -90.30450998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.1913179E-03 (-0.1739813E-05) number of electron 49.9999930 magnetization augmentation part 2.0466278 magnetization Broyden mixing: rms(total) = 0.61772E-03 rms(broyden)= 0.61763E-03 rms(prec ) = 0.82558E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9516 7.4466 3.9064 2.6103 2.3096 1.6544 1.0268 1.0268 1.1572 1.1572 1.0911 1.0911 0.9575 0.9440 0.9440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2887.11178059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47210055 PAW double counting = 5749.94244169 -5688.51259700 entropy T*S EENTRO = 0.01579513 eigenvalues EBANDS = -562.13459179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29943840 eV energy without entropy = -90.31523353 energy(sigma->0) = -90.30470345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.6554741E-04 (-0.1120263E-05) number of electron 49.9999930 magnetization augmentation part 2.0465939 magnetization Broyden mixing: rms(total) = 0.21023E-03 rms(broyden)= 0.20989E-03 rms(prec ) = 0.30566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0145 7.6420 4.5009 2.5413 2.5413 1.8513 1.8513 1.0246 1.0246 1.1519 1.1519 1.0700 1.0700 0.9308 0.9329 0.9329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2887.09980282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47191780 PAW double counting = 5749.90224229 -5688.47244137 entropy T*S EENTRO = 0.01579538 eigenvalues EBANDS = -562.14640882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29950395 eV energy without entropy = -90.31529933 energy(sigma->0) = -90.30476908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.4145130E-04 (-0.7541410E-06) number of electron 49.9999930 magnetization augmentation part 2.0466355 magnetization Broyden mixing: rms(total) = 0.24117E-03 rms(broyden)= 0.24098E-03 rms(prec ) = 0.31084E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9699 7.7141 4.6560 2.6715 2.6715 1.9450 1.5993 1.0313 1.0313 1.1674 1.1674 1.1016 1.1016 0.9320 0.9320 0.8983 0.8983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2887.08740043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47140389 PAW double counting = 5749.41521875 -5687.98544176 entropy T*S EENTRO = 0.01579029 eigenvalues EBANDS = -562.15830975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29954540 eV energy without entropy = -90.31533570 energy(sigma->0) = -90.30480883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.5140477E-05 (-0.1256648E-06) number of electron 49.9999930 magnetization augmentation part 2.0466355 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.39404241 -Hartree energ DENC = -2887.09179674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47167046 PAW double counting = 5749.53453190 -5688.10482325 entropy T*S EENTRO = 0.01579087 eigenvalues EBANDS = -562.15411739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29955054 eV energy without entropy = -90.31534141 energy(sigma->0) = -90.30481417 -------------------------------------------------------------------------------------------------------- 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 -79.5704 2 -79.6482 3 -79.7142 4 -79.6754 5 -93.0307 6 -93.0115 7 -93.0627 8 -92.7672 9 -39.6146 10 -39.5735 11 -39.5777 12 -39.5783 13 -39.6047 14 -39.7845 15 -39.6423 16 -39.6437 17 -39.6763 18 -44.0245 E-fermi : -5.7069 XC(G=0): -2.6428 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2341 2.00000 2 -23.9750 2.00000 3 -23.6552 2.00000 4 -23.3026 2.00000 5 -14.0682 2.00000 6 -13.4710 2.00000 7 -12.5988 2.00000 8 -11.5680 2.00000 9 -10.4822 2.00000 10 -9.8739 2.00000 11 -9.4367 2.00000 12 -9.3617 2.00000 13 -8.9074 2.00000 14 -8.5472 2.00000 15 -8.5025 2.00000 16 -8.1686 2.00000 17 -7.8295 2.00000 18 -7.5438 2.00000 19 -7.1372 2.00000 20 -6.8878 2.00000 21 -6.8333 2.00000 22 -6.3975 2.00001 23 -6.2959 2.00025 24 -6.1185 2.01320 25 -5.8701 1.98799 26 -0.0353 0.00000 27 0.0642 0.00000 28 0.5895 0.00000 29 0.6509 0.00000 30 0.7169 0.00000 31 1.1805 0.00000 32 1.3790 0.00000 33 1.5364 0.00000 34 1.6029 0.00000 35 1.7815 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2346 2.00000 2 -23.9755 2.00000 3 -23.6556 2.00000 4 -23.3031 2.00000 5 -14.0684 2.00000 6 -13.4712 2.00000 7 -12.5992 2.00000 8 -11.5685 2.00000 9 -10.4816 2.00000 10 -9.8742 2.00000 11 -9.4383 2.00000 12 -9.3626 2.00000 13 -8.9073 2.00000 14 -8.5475 2.00000 15 -8.5021 2.00000 16 -8.1689 2.00000 17 -7.8306 2.00000 18 -7.5442 2.00000 19 -7.1393 2.00000 20 -6.8894 2.00000 21 -6.8347 2.00000 22 -6.3989 2.00001 23 -6.2977 2.00024 24 -6.1138 2.01429 25 -5.8744 1.99796 26 0.0052 0.00000 27 0.1644 0.00000 28 0.5452 0.00000 29 0.6984 0.00000 30 0.7501 0.00000 31 0.9888 0.00000 32 1.3395 0.00000 33 1.4290 0.00000 34 1.6616 0.00000 35 1.7603 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.353E+02 0.191E+03 0.639E+02 0.374E+02 -.211E+03 -.729E+02 -.217E+01 0.195E+02 0.899E+01 0.156E-03 -.119E-02 -.893E-06 -.554E+02 -.445E+02 0.136E+03 0.474E+02 0.406E+02 -.148E+03 0.807E+01 0.402E+01 0.122E+02 0.342E-03 0.190E-03 0.202E-03 0.187E+02 0.496E+02 -.138E+03 -.536E+01 -.501E+02 0.146E+03 -.134E+02 0.907E+00 -.823E+01 0.308E-03 -.131E-03 0.667E-03 0.101E+03 -.141E+03 0.351E+02 -.123E+03 0.131E+03 -.620E+02 0.218E+02 0.975E+01 0.272E+02 -.108E-03 0.786E-03 0.103E-04 0.119E+03 0.137E+03 -.557E+01 -.121E+03 -.139E+03 0.503E+01 0.246E+01 0.161E+01 0.292E+00 0.196E-03 -.138E-03 0.206E-03 -.167E+03 0.592E+02 0.250E+02 0.170E+03 -.611E+02 -.242E+02 -.372E+01 0.179E+01 -.835E+00 0.303E-03 -.127E-02 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(eV) --------------------------------------------------- free energy TOTEN = -90.2995505415 eV energy without entropy= -90.3153414131 energy(sigma->0) = -90.30481417 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.218 2 1.231 2.976 0.004 4.212 3 1.234 2.984 0.005 4.223 4 1.242 2.949 0.010 4.201 5 0.672 0.968 0.317 1.958 6 0.671 0.963 0.311 1.945 7 0.673 0.959 0.298 1.930 8 0.685 0.968 0.200 1.854 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.154 0.001 0.000 0.155 14 0.152 0.001 0.000 0.153 15 0.153 0.001 0.000 0.153 16 0.148 0.001 0.000 0.149 17 0.149 0.001 0.000 0.150 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 158.910 User time (sec): 158.027 System time (sec): 0.884 Elapsed time (sec): 159.071 Maximum memory used (kb): 892648. Average memory used (kb): N/A Minor page faults: 170702 Major page faults: 0 Voluntary context switches: 3478