vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:56:16 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 0.471 0.221 0.490- 6 1.64 5 1.64 2 0.566 0.459 0.403- 6 1.64 8 1.64 3 0.326 0.351 0.678- 7 1.64 5 1.65 4 0.373 0.580 0.545- 8 1.64 7 1.65 5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.605 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.513 0.676- 13 1.48 14 1.48 3 1.64 4 1.65 8 0.507 0.604 0.454- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.328 0.098 0.661- 5 1.49 10 0.217 0.227 0.483- 5 1.49 11 0.663 0.240 0.326- 6 1.48 12 0.700 0.313 0.560- 6 1.49 13 0.154 0.540 0.666- 7 1.48 14 0.357 0.569 0.801- 7 1.48 15 0.332 0.859 0.425- 18 0.75 16 0.474 0.680 0.331- 8 1.48 17 0.609 0.676 0.536- 8 1.49 18 0.297 0.816 0.475- 15 0.75 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) 0.471056920 0.221327510 0.489571410 0.565647330 0.459387060 0.402929900 0.325809870 0.350718000 0.678002270 0.372942980 0.580038100 0.544655130 0.331973000 0.220768890 0.577092460 0.604783340 0.305980000 0.445389320 0.299758830 0.512913280 0.676199170 0.507196990 0.603954070 0.453724380 0.328479020 0.098095040 0.661102490 0.216587880 0.227493680 0.482885440 0.662582690 0.239584630 0.326340070 0.699844370 0.313193750 0.559546970 0.154240510 0.539653460 0.665916930 0.356666200 0.568733340 0.801342620 0.332351810 0.858574950 0.424913460 0.474081240 0.680196970 0.330782920 0.609319770 0.675607470 0.535613730 0.296763410 0.816297770 0.475049270 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) 0.47105692 0.22132751 0.48957141 0.56564733 0.45938706 0.40292990 0.32580987 0.35071800 0.67800227 0.37294298 0.58003810 0.54465513 0.33197300 0.22076889 0.57709246 0.60478334 0.30598000 0.44538932 0.29975883 0.51291328 0.67619917 0.50719699 0.60395407 0.45372438 0.32847902 0.09809504 0.66110249 0.21658788 0.22749368 0.48288544 0.66258269 0.23958463 0.32634007 0.69984437 0.31319375 0.55954697 0.15424051 0.53965346 0.66591693 0.35666620 0.56873334 0.80134262 0.33235181 0.85857495 0.42491346 0.47408124 0.68019697 0.33078292 0.60931977 0.67560747 0.53561373 0.29676341 0.81629777 0.47504927 position of ions in cartesian coordinates (Angst): 4.71056920 2.21327510 4.89571410 5.65647330 4.59387060 4.02929900 3.25809870 3.50718000 6.78002270 3.72942980 5.80038100 5.44655130 3.31973000 2.20768890 5.77092460 6.04783340 3.05980000 4.45389320 2.99758830 5.12913280 6.76199170 5.07196990 6.03954070 4.53724380 3.28479020 0.98095040 6.61102490 2.16587880 2.27493680 4.82885440 6.62582690 2.39584630 3.26340070 6.99844370 3.13193750 5.59546970 1.54240510 5.39653460 6.65916930 3.56666200 5.68733340 8.01342620 3.32351810 8.58574950 4.24913460 4.74081240 6.80196970 3.30782920 6.09319770 6.75607470 5.35613730 2.96763410 8.16297770 4.75049270 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1341 Maximum index for augmentation-charges 4068 (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) : 0.3757500E+03 (-0.1428324E+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 = 1092.23631480 -Hartree energ DENC = -2882.68354344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17968584 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00527409 eigenvalues EBANDS = -266.71254933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.74999996 eV energy without entropy = 375.74472587 energy(sigma->0) = 375.74824193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3723905E+03 (-0.3595185E+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 = 1092.23631480 -Hartree energ DENC = -2882.68354344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17968584 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00476121 eigenvalues EBANDS = -639.10253124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.35950516 eV energy without entropy = 3.35474395 energy(sigma->0) = 3.35791809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1001697E+03 (-0.9983293E+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 = 1092.23631480 -Hartree energ DENC = -2882.68354344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17968584 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01517320 eigenvalues EBANDS = -739.28266075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.81021235 eV energy without entropy = -96.82538555 energy(sigma->0) = -96.81527009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4402034E+01 (-0.4391235E+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 = 1092.23631480 -Hartree energ DENC = -2882.68354344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17968584 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01938977 eigenvalues EBANDS = -743.68891124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21224628 eV energy without entropy = -101.23163605 energy(sigma->0) = -101.21870954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8646472E-01 (-0.8643227E-01) number of electron 50.0000054 magnetization augmentation part 2.7014687 magnetization Broyden mixing: rms(total) = 0.22760E+01 rms(broyden)= 0.22751E+01 rms(prec ) = 0.27787E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -2882.68354344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17968584 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01899577 eigenvalues EBANDS = -743.77498196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29871100 eV energy without entropy = -101.31770677 energy(sigma->0) = -101.30504293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8671171E+01 (-0.3084021E+01) number of electron 50.0000044 magnetization augmentation part 2.1343402 magnetization Broyden mixing: rms(total) = 0.11931E+01 rms(broyden)= 0.11927E+01 rms(prec ) = 0.13258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 1.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -2984.79630964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.00541272 PAW double counting = 3164.46383991 -3102.85996473 entropy T*S EENTRO = 0.01926566 eigenvalues EBANDS = -638.33124956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62753965 eV energy without entropy = -92.64680531 energy(sigma->0) = -92.63396154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8746742E+00 (-0.1719461E+00) number of electron 50.0000044 magnetization augmentation part 2.0470128 magnetization Broyden mixing: rms(total) = 0.48019E+00 rms(broyden)= 0.48012E+00 rms(prec ) = 0.58444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 1.1150 1.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3011.59670710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19902795 PAW double counting = 4898.31537124 -4836.84287459 entropy T*S EENTRO = 0.01642032 eigenvalues EBANDS = -612.71556926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.75286544 eV energy without entropy = -91.76928576 energy(sigma->0) = -91.75833888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3785262E+00 (-0.5494092E-01) number of electron 50.0000044 magnetization augmentation part 2.0661014 magnetization Broyden mixing: rms(total) = 0.16350E+00 rms(broyden)= 0.16349E+00 rms(prec ) = 0.22299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1954 1.1115 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3027.29460881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49623554 PAW double counting = 5667.56986750 -5606.10962913 entropy T*S EENTRO = 0.01460964 eigenvalues EBANDS = -597.92227997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37433925 eV energy without entropy = -91.38894888 energy(sigma->0) = -91.37920912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8314089E-01 (-0.1326612E-01) number of electron 50.0000045 magnetization augmentation part 2.0686116 magnetization Broyden mixing: rms(total) = 0.42492E-01 rms(broyden)= 0.42471E-01 rms(prec ) = 0.86029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5945 2.4555 1.0986 1.0986 1.7256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3043.15438579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49897008 PAW double counting = 5974.31384736 -5912.90712274 entropy T*S EENTRO = 0.01447130 eigenvalues EBANDS = -582.92844456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29119835 eV energy without entropy = -91.30566965 energy(sigma->0) = -91.29602212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8808970E-02 (-0.4734070E-02) number of electron 50.0000044 magnetization augmentation part 2.0577037 magnetization Broyden mixing: rms(total) = 0.30831E-01 rms(broyden)= 0.30819E-01 rms(prec ) = 0.53517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6572 2.4994 2.4994 0.9538 1.1668 1.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3053.38046749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89907287 PAW double counting = 5987.18965166 -5925.79896271 entropy T*S EENTRO = 0.01483161 eigenvalues EBANDS = -573.07798130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28238938 eV energy without entropy = -91.29722099 energy(sigma->0) = -91.28733325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4726080E-02 (-0.1449335E-02) number of electron 50.0000045 magnetization augmentation part 2.0655965 magnetization Broyden mixing: rms(total) = 0.15500E-01 rms(broyden)= 0.15491E-01 rms(prec ) = 0.30403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 2.8011 1.9523 1.9523 0.9501 1.1601 1.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3054.44195813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79238170 PAW double counting = 5900.32213909 -5838.88126999 entropy T*S EENTRO = 0.01474641 eigenvalues EBANDS = -571.96462053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28711546 eV energy without entropy = -91.30186187 energy(sigma->0) = -91.29203093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2734256E-02 (-0.2937037E-03) number of electron 50.0000045 magnetization augmentation part 2.0658697 magnetization Broyden mixing: rms(total) = 0.11722E-01 rms(broyden)= 0.11722E-01 rms(prec ) = 0.19900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7992 3.7112 2.5738 1.9970 0.9804 1.0322 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3057.41836347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89477743 PAW double counting = 5921.17519347 -5859.73313362 entropy T*S EENTRO = 0.01470661 eigenvalues EBANDS = -569.09449614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28984972 eV energy without entropy = -91.30455633 energy(sigma->0) = -91.29475192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.3731623E-02 (-0.1840180E-03) number of electron 50.0000045 magnetization augmentation part 2.0629157 magnetization Broyden mixing: rms(total) = 0.46837E-02 rms(broyden)= 0.46794E-02 rms(prec ) = 0.90200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8366 4.2132 2.5210 2.1164 1.5030 0.9496 1.0511 1.1692 1.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3059.13934779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91606287 PAW double counting = 5923.75967007 -5862.31985519 entropy T*S EENTRO = 0.01476469 eigenvalues EBANDS = -567.39634197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29358134 eV energy without entropy = -91.30834603 energy(sigma->0) = -91.29850290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3513672E-02 (-0.7297638E-04) number of electron 50.0000044 magnetization augmentation part 2.0630121 magnetization Broyden mixing: rms(total) = 0.34182E-02 rms(broyden)= 0.34159E-02 rms(prec ) = 0.55868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9241 5.4874 2.6286 2.4592 1.5673 0.8988 1.0638 1.0638 1.0739 1.0739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3059.66901151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91800535 PAW double counting = 5928.74561089 -5867.30593656 entropy T*S EENTRO = 0.01481734 eigenvalues EBANDS = -566.87204652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29709501 eV energy without entropy = -91.31191235 energy(sigma->0) = -91.30203413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1331909E-02 (-0.2018210E-04) number of electron 50.0000044 magnetization augmentation part 2.0621923 magnetization Broyden mixing: rms(total) = 0.39102E-02 rms(broyden)= 0.39095E-02 rms(prec ) = 0.53020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9222 5.8754 2.7155 2.3023 1.8513 0.9575 0.9575 1.1178 1.1178 1.1633 1.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3059.97529072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92836323 PAW double counting = 5932.77525925 -5871.33848167 entropy T*S EENTRO = 0.01480719 eigenvalues EBANDS = -566.57455020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29842692 eV energy without entropy = -91.31323411 energy(sigma->0) = -91.30336265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1191145E-02 (-0.3645934E-04) number of electron 50.0000045 magnetization augmentation part 2.0633264 magnetization Broyden mixing: rms(total) = 0.18545E-02 rms(broyden)= 0.18513E-02 rms(prec ) = 0.27331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9875 6.7848 3.1688 2.5373 1.9550 1.1605 1.1605 1.1946 0.9520 0.9520 0.9984 0.9984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3059.76163463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91150139 PAW double counting = 5923.72099697 -5862.28076195 entropy T*S EENTRO = 0.01476662 eigenvalues EBANDS = -566.77595246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29961807 eV energy without entropy = -91.31438469 energy(sigma->0) = -91.30454027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.4355137E-03 (-0.5738668E-05) number of electron 50.0000045 magnetization augmentation part 2.0634444 magnetization Broyden mixing: rms(total) = 0.15992E-02 rms(broyden)= 0.15990E-02 rms(prec ) = 0.20607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9487 6.9676 3.2948 2.5465 2.0817 1.5230 0.9805 0.9805 1.1409 1.1409 0.9270 0.9270 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3059.76533929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91111645 PAW double counting = 5924.53910336 -5863.09928783 entropy T*S EENTRO = 0.01478102 eigenvalues EBANDS = -566.77189329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30005358 eV energy without entropy = -91.31483460 energy(sigma->0) = -91.30498059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2116076E-03 (-0.3965852E-05) number of electron 50.0000045 magnetization augmentation part 2.0634163 magnetization Broyden mixing: rms(total) = 0.11784E-02 rms(broyden)= 0.11779E-02 rms(prec ) = 0.14688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0059 7.2288 3.9455 2.4874 2.4874 1.7624 1.1469 1.1469 1.0705 1.0705 0.9230 0.9230 0.9418 0.9418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3059.73302214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90945235 PAW double counting = 5924.10569161 -5862.66567874 entropy T*S EENTRO = 0.01479021 eigenvalues EBANDS = -566.80296446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30026519 eV energy without entropy = -91.31505540 energy(sigma->0) = -91.30519526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1460672E-03 (-0.1627408E-05) number of electron 50.0000045 magnetization augmentation part 2.0632272 magnetization Broyden mixing: rms(total) = 0.50418E-03 rms(broyden)= 0.50400E-03 rms(prec ) = 0.65336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0149 7.6132 4.3212 2.7025 2.4129 1.8619 0.9756 0.9756 1.1798 1.1798 1.0921 1.0921 0.9414 0.9301 0.9301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3059.73613657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91013138 PAW double counting = 5925.03855165 -5863.59888991 entropy T*S EENTRO = 0.01479212 eigenvalues EBANDS = -566.80032590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30041126 eV energy without entropy = -91.31520337 energy(sigma->0) = -91.30534196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3625232E-04 (-0.8314428E-06) number of electron 50.0000045 magnetization augmentation part 2.0630586 magnetization Broyden mixing: rms(total) = 0.23229E-03 rms(broyden)= 0.23189E-03 rms(prec ) = 0.31886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9862 7.6611 4.4631 2.5908 2.5908 1.8738 0.9890 0.9890 1.2060 1.2060 1.1536 1.1536 1.1966 0.9071 0.9071 0.9058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3059.75546951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91151185 PAW double counting = 5925.70063602 -5864.26125128 entropy T*S EENTRO = 0.01478968 eigenvalues EBANDS = -566.78213026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30044751 eV energy without entropy = -91.31523719 energy(sigma->0) = -91.30537740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.2253265E-04 (-0.3652790E-06) number of electron 50.0000045 magnetization augmentation part 2.0630674 magnetization Broyden mixing: rms(total) = 0.15531E-03 rms(broyden)= 0.15516E-03 rms(prec ) = 0.20704E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0289 7.9183 4.8937 2.7973 2.7973 2.0517 1.8814 0.9844 0.9844 1.1940 1.1940 1.1105 1.1105 0.9217 0.9217 0.8509 0.8509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3059.74774800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91111261 PAW double counting = 5925.39782628 -5863.95836047 entropy T*S EENTRO = 0.01478789 eigenvalues EBANDS = -566.78955434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30047004 eV energy without entropy = -91.31525793 energy(sigma->0) = -91.30539934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.7907294E-05 (-0.1496758E-06) number of electron 50.0000045 magnetization augmentation part 2.0630674 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.23631480 -Hartree energ DENC = -3059.74684758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91108451 PAW double counting = 5925.37557215 -5863.93607866 entropy T*S EENTRO = 0.01478789 eigenvalues EBANDS = -566.79046224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30047795 eV energy without entropy = -91.31526584 energy(sigma->0) = -91.30540724 -------------------------------------------------------------------------------------------------------- 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 -79.6899 2 -79.6651 3 -79.7247 4 -79.7610 5 -93.1440 6 -93.1049 7 -93.1868 8 -93.1178 9 -39.6897 10 -39.6444 11 -39.7031 12 -39.6547 13 -39.7415 14 -39.7511 15 -40.4165 16 -39.6464 17 -39.6438 18 -40.4373 E-fermi : -5.7345 XC(G=0): -2.5896 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3382 2.00000 2 -23.8035 2.00000 3 -23.7947 2.00000 4 -23.2388 2.00000 5 -14.2900 2.00000 6 -13.0947 2.00000 7 -13.0014 2.00000 8 -11.0490 2.00000 9 -10.3216 2.00000 10 -9.7092 2.00000 11 -9.5171 2.00000 12 -9.2395 2.00000 13 -9.1806 2.00000 14 -8.9287 2.00000 15 -8.7567 2.00000 16 -8.4925 2.00000 17 -8.0974 2.00000 18 -7.6720 2.00000 19 -7.6256 2.00000 20 -7.1613 2.00000 21 -6.9490 2.00000 22 -6.8178 2.00000 23 -6.2121 2.00377 24 -6.1913 2.00576 25 -5.8980 1.98867 26 0.1900 0.00000 27 0.3799 0.00000 28 0.4784 0.00000 29 0.6069 0.00000 30 0.7626 0.00000 31 1.3068 0.00000 32 1.4193 0.00000 33 1.5081 0.00000 34 1.5592 0.00000 35 1.7524 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3387 2.00000 2 -23.8041 2.00000 3 -23.7951 2.00000 4 -23.2393 2.00000 5 -14.2902 2.00000 6 -13.0952 2.00000 7 -13.0016 2.00000 8 -11.0496 2.00000 9 -10.3201 2.00000 10 -9.7112 2.00000 11 -9.5172 2.00000 12 -9.2399 2.00000 13 -9.1818 2.00000 14 -8.9291 2.00000 15 -8.7569 2.00000 16 -8.4931 2.00000 17 -8.0981 2.00000 18 -7.6727 2.00000 19 -7.6266 2.00000 20 -7.1624 2.00000 21 -6.9499 2.00000 22 -6.8189 2.00000 23 -6.2081 2.00409 24 -6.1926 2.00561 25 -5.9046 2.00361 26 0.3034 0.00000 27 0.3631 0.00000 28 0.5708 0.00000 29 0.6548 0.00000 30 0.7406 0.00000 31 0.9684 0.00000 32 1.3772 0.00000 33 1.5228 0.00000 34 1.6605 0.00000 35 1.7207 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3004779473 eV energy without entropy= -91.3152658350 energy(sigma->0) = -91.30540724 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.975 0.005 4.215 2 1.236 2.978 0.005 4.219 3 1.238 2.971 0.005 4.214 4 1.234 2.978 0.005 4.217 5 0.672 0.955 0.304 1.932 6 0.673 0.960 0.309 1.942 7 0.673 0.957 0.305 1.935 8 0.673 0.959 0.309 1.941 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 158.362 User time (sec): 157.594 System time (sec): 0.768 Elapsed time (sec): 158.478 Maximum memory used (kb): 894840. Average memory used (kb): N/A Minor page faults: 137834 Major page faults: 0 Voluntary context switches: 2115