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 04:50:20 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.216 0.494- 6 1.64 5 1.64 2 0.568 0.452 0.401- 8 1.64 6 1.65 3 0.323 0.349 0.678- 7 1.64 5 1.65 4 0.375 0.578 0.543- 8 1.64 7 1.65 5 0.334 0.216 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.510 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.336 0.097 0.671- 5 1.48 10 0.218 0.213 0.488- 5 1.49 11 0.660 0.229 0.325- 6 1.48 12 0.705 0.302 0.556- 6 1.49 13 0.154 0.541 0.659- 7 1.49 14 0.356 0.568 0.798- 7 1.49 15 0.319 0.905 0.426- 18 0.75 16 0.474 0.676 0.332- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.288 0.856 0.474- 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) 0.472044610 0.216449280 0.494032090 0.568064610 0.452423620 0.400910630 0.323225880 0.349222840 0.678115160 0.374686720 0.578412360 0.542643930 0.333571630 0.215565640 0.582352850 0.605552140 0.298299290 0.444547510 0.299086960 0.511833760 0.673154760 0.510351130 0.597614320 0.452102910 0.335735390 0.097033520 0.671429920 0.218239340 0.212853920 0.488004710 0.659518720 0.229180850 0.324857700 0.704557340 0.302175830 0.556041210 0.154009280 0.540840130 0.659107300 0.355524140 0.568256260 0.798432730 0.319066830 0.904687180 0.425571220 0.473995060 0.676266990 0.331967570 0.614761690 0.665516680 0.533806830 0.288094640 0.855885450 0.473978680 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) 0.47204461 0.21644928 0.49403209 0.56806461 0.45242362 0.40091063 0.32322588 0.34922284 0.67811516 0.37468672 0.57841236 0.54264393 0.33357163 0.21556564 0.58235285 0.60555214 0.29829929 0.44454751 0.29908696 0.51183376 0.67315476 0.51035113 0.59761432 0.45210291 0.33573539 0.09703352 0.67142992 0.21823934 0.21285392 0.48800471 0.65951872 0.22918085 0.32485770 0.70455734 0.30217583 0.55604121 0.15400928 0.54084013 0.65910730 0.35552414 0.56825626 0.79843273 0.31906683 0.90468718 0.42557122 0.47399506 0.67626699 0.33196757 0.61476169 0.66551668 0.53380683 0.28809464 0.85588545 0.47397868 position of ions in cartesian coordinates (Angst): 4.72044610 2.16449280 4.94032090 5.68064610 4.52423620 4.00910630 3.23225880 3.49222840 6.78115160 3.74686720 5.78412360 5.42643930 3.33571630 2.15565640 5.82352850 6.05552140 2.98299290 4.44547510 2.99086960 5.11833760 6.73154760 5.10351130 5.97614320 4.52102910 3.35735390 0.97033520 6.71429920 2.18239340 2.12853920 4.88004710 6.59518720 2.29180850 3.24857700 7.04557340 3.02175830 5.56041210 1.54009280 5.40840130 6.59107300 3.55524140 5.68256260 7.98432730 3.19066830 9.04687180 4.25571220 4.73995060 6.76266990 3.31967570 6.14761690 6.65516680 5.33806830 2.88094640 8.55885450 4.73978680 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1338 Maximum index for augmentation-charges 4060 (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) : 0.3740488E+03 (-0.1428057E+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 = 1067.42262446 -Hartree energ DENC = -2859.06804020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04882286 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01926348 eigenvalues EBANDS = -267.09868051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.04880808 eV energy without entropy = 374.02954460 energy(sigma->0) = 374.04238692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708290E+03 (-0.3580921E+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 = 1067.42262446 -Hartree energ DENC = -2859.06804020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04882286 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146666 eigenvalues EBANDS = -637.90986686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.21982491 eV energy without entropy = 3.21835825 energy(sigma->0) = 3.21933602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9984934E+02 (-0.9951596E+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 = 1067.42262446 -Hartree energ DENC = -2859.06804020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04882286 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01450522 eigenvalues EBANDS = -737.77224111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.62951078 eV energy without entropy = -96.64401601 energy(sigma->0) = -96.63434586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4617686E+01 (-0.4606950E+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 = 1067.42262446 -Hartree energ DENC = -2859.06804020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04882286 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01821668 eigenvalues EBANDS = -742.39363859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24719681 eV energy without entropy = -101.26541348 energy(sigma->0) = -101.25326903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9121681E-01 (-0.9117606E-01) number of electron 49.9999976 magnetization augmentation part 2.6993351 magnetization Broyden mixing: rms(total) = 0.22679E+01 rms(broyden)= 0.22670E+01 rms(prec ) = 0.27713E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -2859.06804020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04882286 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01785899 eigenvalues EBANDS = -742.48449772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33841362 eV energy without entropy = -101.35627261 energy(sigma->0) = -101.34436662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8660646E+01 (-0.3092273E+01) number of electron 49.9999976 magnetization augmentation part 2.1304810 magnetization Broyden mixing: rms(total) = 0.11904E+01 rms(broyden)= 0.11900E+01 rms(prec ) = 0.13228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 1.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -2960.99080354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88724488 PAW double counting = 3154.27757046 -3092.66811790 entropy T*S EENTRO = 0.01755110 eigenvalues EBANDS = -637.25898835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67776769 eV energy without entropy = -92.69531879 energy(sigma->0) = -92.68361806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8686162E+00 (-0.1717670E+00) number of electron 49.9999977 magnetization augmentation part 2.0448896 magnetization Broyden mixing: rms(total) = 0.47936E+00 rms(broyden)= 0.47930E+00 rms(prec ) = 0.58313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.1130 1.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -2987.26832419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06541098 PAW double counting = 4867.75232228 -4806.26653538 entropy T*S EENTRO = 0.01537278 eigenvalues EBANDS = -612.16517363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80915151 eV energy without entropy = -91.82452429 energy(sigma->0) = -91.81427577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3756788E+00 (-0.5460454E-01) number of electron 49.9999978 magnetization augmentation part 2.0637480 magnetization Broyden mixing: rms(total) = 0.16260E+00 rms(broyden)= 0.16259E+00 rms(prec ) = 0.22150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1941 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3002.89950775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37148042 PAW double counting = 5637.21256148 -5575.73878522 entropy T*S EENTRO = 0.01404944 eigenvalues EBANDS = -597.45104670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43347267 eV energy without entropy = -91.44752211 energy(sigma->0) = -91.43815582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8136431E-01 (-0.1310260E-01) number of electron 49.9999978 magnetization augmentation part 2.0659020 magnetization Broyden mixing: rms(total) = 0.42327E-01 rms(broyden)= 0.42306E-01 rms(prec ) = 0.85174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5749 2.4309 1.0961 1.0961 1.6766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3018.63170471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37491673 PAW double counting = 5937.37766156 -5875.95715357 entropy T*S EENTRO = 0.01400363 eigenvalues EBANDS = -582.58760766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35210837 eV energy without entropy = -91.36611200 energy(sigma->0) = -91.35677624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8334220E-02 (-0.4382870E-02) number of electron 49.9999978 magnetization augmentation part 2.0553786 magnetization Broyden mixing: rms(total) = 0.29877E-01 rms(broyden)= 0.29865E-01 rms(prec ) = 0.52909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6426 2.4769 2.4769 0.9464 1.1564 1.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3028.40088695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75866940 PAW double counting = 5949.61619237 -5888.21071630 entropy T*S EENTRO = 0.01434819 eigenvalues EBANDS = -573.17915651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34377415 eV energy without entropy = -91.35812234 energy(sigma->0) = -91.34855688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4365286E-02 (-0.1179652E-02) number of electron 49.9999978 magnetization augmentation part 2.0621514 magnetization Broyden mixing: rms(total) = 0.13413E-01 rms(broyden)= 0.13405E-01 rms(prec ) = 0.29291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6572 2.7911 1.9396 1.9396 0.9509 1.1609 1.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3029.72571081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67345884 PAW double counting = 5871.36441939 -5809.91367713 entropy T*S EENTRO = 0.01430631 eigenvalues EBANDS = -571.81871168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34813943 eV energy without entropy = -91.36244575 energy(sigma->0) = -91.35290821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3225155E-02 (-0.2877492E-03) number of electron 49.9999978 magnetization augmentation part 2.0627371 magnetization Broyden mixing: rms(total) = 0.10778E-01 rms(broyden)= 0.10777E-01 rms(prec ) = 0.19027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7559 3.4983 2.5232 2.0106 1.1449 1.1449 0.9846 0.9846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3032.70494957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77077123 PAW double counting = 5887.69997231 -5826.24534564 entropy T*S EENTRO = 0.01425771 eigenvalues EBANDS = -568.94384630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35136459 eV energy without entropy = -91.36562230 energy(sigma->0) = -91.35611716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3463373E-02 (-0.1166799E-03) number of electron 49.9999978 magnetization augmentation part 2.0608575 magnetization Broyden mixing: rms(total) = 0.44250E-02 rms(broyden)= 0.44228E-02 rms(prec ) = 0.90704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8235 4.1989 2.5263 2.1618 0.9411 1.2880 1.1207 1.1754 1.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3034.21686866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78195837 PAW double counting = 5886.35836351 -5824.90365873 entropy T*S EENTRO = 0.01430441 eigenvalues EBANDS = -567.44670252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35482796 eV energy without entropy = -91.36913237 energy(sigma->0) = -91.35959610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3248764E-02 (-0.7358338E-04) number of electron 49.9999978 magnetization augmentation part 2.0599175 magnetization Broyden mixing: rms(total) = 0.37562E-02 rms(broyden)= 0.37533E-02 rms(prec ) = 0.60439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8770 5.3039 2.6512 2.2666 1.3979 0.9230 1.1107 1.1107 1.0643 1.0643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3034.89930446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79086075 PAW double counting = 5893.01479025 -5831.56192382 entropy T*S EENTRO = 0.01435576 eigenvalues EBANDS = -566.77463086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35807673 eV energy without entropy = -91.37243248 energy(sigma->0) = -91.36286198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1343121E-02 (-0.1471416E-04) number of electron 49.9999978 magnetization augmentation part 2.0596269 magnetization Broyden mixing: rms(total) = 0.33417E-02 rms(broyden)= 0.33414E-02 rms(prec ) = 0.48375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9856 6.2671 2.8573 2.3302 1.9647 1.1680 1.1680 0.9431 0.9431 1.1071 1.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3035.07408874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79428426 PAW double counting = 5894.44377358 -5832.99187142 entropy T*S EENTRO = 0.01433100 eigenvalues EBANDS = -566.60362418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35941985 eV energy without entropy = -91.37375084 energy(sigma->0) = -91.36419685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1506145E-02 (-0.3281507E-04) number of electron 49.9999978 magnetization augmentation part 2.0607383 magnetization Broyden mixing: rms(total) = 0.16435E-02 rms(broyden)= 0.16410E-02 rms(prec ) = 0.24250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0336 6.8747 3.2463 2.5839 1.9838 1.3378 1.1572 1.1572 0.9434 0.9434 1.0711 1.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3034.95653671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78109964 PAW double counting = 5888.75587267 -5827.30163362 entropy T*S EENTRO = 0.01430801 eigenvalues EBANDS = -566.71181164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36092599 eV energy without entropy = -91.37523400 energy(sigma->0) = -91.36569533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.4522417E-03 (-0.7291872E-05) number of electron 49.9999978 magnetization augmentation part 2.0608298 magnetization Broyden mixing: rms(total) = 0.12544E-02 rms(broyden)= 0.12539E-02 rms(prec ) = 0.16341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0377 7.0549 3.5574 2.6526 2.2979 1.7055 1.0595 1.0595 1.1126 1.1126 0.9632 0.9632 0.9135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3034.96513090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78105386 PAW double counting = 5889.11957185 -5827.66561089 entropy T*S EENTRO = 0.01432711 eigenvalues EBANDS = -566.70336492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36137823 eV energy without entropy = -91.37570535 energy(sigma->0) = -91.36615394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2332013E-03 (-0.3553476E-05) number of electron 49.9999978 magnetization augmentation part 2.0606739 magnetization Broyden mixing: rms(total) = 0.84980E-03 rms(broyden)= 0.84956E-03 rms(prec ) = 0.10412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0537 7.3043 4.2169 2.7297 2.4238 1.8043 1.1650 1.1650 0.9647 0.9647 1.0852 1.0852 0.9272 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3034.93712612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77983763 PAW double counting = 5888.75986026 -5827.30606331 entropy T*S EENTRO = 0.01432842 eigenvalues EBANDS = -566.73022397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36161144 eV energy without entropy = -91.37593986 energy(sigma->0) = -91.36638758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5364914E-04 (-0.8566749E-06) number of electron 49.9999978 magnetization augmentation part 2.0604938 magnetization Broyden mixing: rms(total) = 0.38599E-03 rms(broyden)= 0.38579E-03 rms(prec ) = 0.51576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0513 7.6139 4.3952 2.7568 2.4168 1.8892 1.0573 0.9522 0.9522 1.1457 1.1457 1.1778 1.1778 1.0188 1.0188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3034.94737526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78069478 PAW double counting = 5889.68274806 -5828.22929472 entropy T*S EENTRO = 0.01432692 eigenvalues EBANDS = -566.72054052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36166508 eV energy without entropy = -91.37599201 energy(sigma->0) = -91.36644072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.3005846E-04 (-0.5959942E-06) number of electron 49.9999978 magnetization augmentation part 2.0604949 magnetization Broyden mixing: rms(total) = 0.15976E-03 rms(broyden)= 0.15936E-03 rms(prec ) = 0.23293E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0502 7.8291 4.6185 2.6587 2.6587 1.9569 1.7010 1.0065 1.0065 1.1557 1.1557 1.1116 1.1116 0.9197 0.9315 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3034.94272488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78070817 PAW double counting = 5889.75750400 -5828.30403271 entropy T*S EENTRO = 0.01432220 eigenvalues EBANDS = -566.72524757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36169514 eV energy without entropy = -91.37601734 energy(sigma->0) = -91.36646921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1570510E-04 (-0.2344670E-06) number of electron 49.9999978 magnetization augmentation part 2.0604940 magnetization Broyden mixing: rms(total) = 0.19850E-03 rms(broyden)= 0.19847E-03 rms(prec ) = 0.25207E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0308 7.9169 4.7532 2.7205 2.7205 1.9634 1.9634 1.0630 1.0630 1.1020 1.1020 1.1309 1.1309 0.9300 0.9300 1.0014 1.0014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3034.94262781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78068888 PAW double counting = 5889.86728363 -5828.41385137 entropy T*S EENTRO = 0.01432268 eigenvalues EBANDS = -566.72530252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36171085 eV energy without entropy = -91.37603353 energy(sigma->0) = -91.36648508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3756361E-05 (-0.5842101E-07) number of electron 49.9999978 magnetization augmentation part 2.0604940 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.42262446 -Hartree energ DENC = -3034.94269037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78067397 PAW double counting = 5889.89460946 -5828.44116494 entropy T*S EENTRO = 0.01432381 eigenvalues EBANDS = -566.72524218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36171460 eV energy without entropy = -91.37603841 energy(sigma->0) = -91.36648921 -------------------------------------------------------------------------------------------------------- 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 -79.7030 2 -79.6985 3 -79.7402 4 -79.7451 5 -93.1454 6 -93.1390 7 -93.1851 8 -93.1326 9 -39.6835 10 -39.6600 11 -39.6891 12 -39.6390 13 -39.7239 14 -39.7230 15 -40.3998 16 -39.6773 17 -39.6537 18 -40.4050 E-fermi : -5.7215 XC(G=0): -2.6009 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3179 2.00000 2 -23.7997 2.00000 3 -23.7888 2.00000 4 -23.2478 2.00000 5 -14.2919 2.00000 6 -13.1057 2.00000 7 -13.0092 2.00000 8 -11.0664 2.00000 9 -10.2813 2.00000 10 -9.6554 2.00000 11 -9.3965 2.00000 12 -9.1768 2.00000 13 -9.1353 2.00000 14 -9.0399 2.00000 15 -8.7981 2.00000 16 -8.5029 2.00000 17 -8.1232 2.00000 18 -7.6821 2.00000 19 -7.6413 2.00000 20 -7.1753 2.00000 21 -6.9676 2.00000 22 -6.8598 2.00000 23 -6.2221 2.00228 24 -6.1792 2.00565 25 -5.8843 1.98700 26 0.1825 0.00000 27 0.3899 0.00000 28 0.5146 0.00000 29 0.5740 0.00000 30 0.7445 0.00000 31 1.2935 0.00000 32 1.3997 0.00000 33 1.5026 0.00000 34 1.5728 0.00000 35 1.7777 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3184 2.00000 2 -23.8002 2.00000 3 -23.7892 2.00000 4 -23.2483 2.00000 5 -14.2921 2.00000 6 -13.1062 2.00000 7 -13.0094 2.00000 8 -11.0670 2.00000 9 -10.2796 2.00000 10 -9.6577 2.00000 11 -9.3962 2.00000 12 -9.1781 2.00000 13 -9.1359 2.00000 14 -9.0403 2.00000 15 -8.7983 2.00000 16 -8.5034 2.00000 17 -8.1239 2.00000 18 -7.6827 2.00000 19 -7.6423 2.00000 20 -7.1765 2.00000 21 -6.9683 2.00000 22 -6.8608 2.00000 23 -6.2187 2.00247 24 -6.1799 2.00558 25 -5.8915 2.00354 26 0.3065 0.00000 27 0.3368 0.00000 28 0.5684 0.00000 29 0.6785 0.00000 30 0.7263 0.00000 31 0.9598 0.00000 32 1.4031 0.00000 33 1.5351 0.00000 34 1.6780 0.00000 35 1.6950 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-876.78872 78.90229 70.46544 1188.26433 n-local 15.04002 14.36347 15.08537 -0.40294 0.37943 1.04876 augment 7.62427 6.96623 7.91479 0.01283 0.06133 0.79807 Kinetic 750.71426 731.19307 758.64099 -1.41784 3.88853 24.81672 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0646127 -2.7640262 -3.1986649 -0.1276029 0.1506539 0.0157406 in kB -4.9100529 -4.4284601 -5.1248283 -0.2044424 0.2413742 0.0252193 external PRESSURE = -4.8211138 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.350E+02 0.183E+03 0.578E+02 0.360E+02 -.199E+03 -.655E+02 -.961E+00 0.159E+02 0.772E+01 0.611E-04 0.427E-04 0.121E-03 -.125E+03 -.442E+02 0.166E+03 0.129E+03 0.458E+02 -.185E+03 -.386E+01 -.168E+01 0.189E+02 0.105E-03 0.199E-03 -.351E-03 0.800E+02 0.583E+02 -.191E+03 -.772E+02 -.643E+02 0.210E+03 -.280E+01 0.594E+01 -.197E+02 -.513E-04 0.276E-04 0.399E-03 0.891E+02 -.156E+03 0.147E+02 -.101E+03 0.165E+03 -.225E+02 0.121E+02 -.923E+01 0.787E+01 -.343E-04 0.242E-03 0.193E-04 0.113E+03 0.139E+03 -.176E+02 -.116E+03 -.142E+03 0.175E+02 0.255E+01 0.239E+01 0.779E-01 -.373E-03 0.125E-03 0.421E-03 -.166E+03 0.798E+02 0.401E+02 0.169E+03 -.810E+02 -.400E+02 -.335E+01 0.118E+01 -.943E-01 0.285E-03 0.428E-03 -.206E-03 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5.82353 0.004035 -0.021678 -0.008034 6.05552 2.98299 4.44548 0.002768 0.008093 -0.012204 2.99087 5.11834 6.73155 0.078676 0.073966 -0.125016 5.10351 5.97614 4.52103 0.047728 -0.008985 -0.007835 3.35735 0.97034 6.71430 -0.005799 -0.009626 0.021639 2.18239 2.12854 4.88005 0.007609 -0.006507 0.007802 6.59519 2.29181 3.24858 -0.006449 -0.000299 -0.002823 7.04557 3.02176 5.56041 -0.008370 -0.005171 -0.004054 1.54009 5.40840 6.59107 -0.012987 0.002421 -0.006055 3.55524 5.68256 7.98433 0.011347 0.016680 0.020440 3.19067 9.04687 4.25571 -0.043706 -0.043640 0.052106 4.73995 6.76267 3.31968 -0.001456 0.007311 -0.031962 6.14762 6.65517 5.33807 0.011396 0.004953 0.021258 2.88095 8.55885 4.73979 0.032077 0.070981 -0.061326 ----------------------------------------------------------------------------------- total drift: -0.014129 -0.009493 0.011620 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3617146043 eV energy without entropy= -91.3760384117 energy(sigma->0) = -91.36648921 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.216 2 1.236 2.972 0.005 4.214 3 1.238 2.969 0.005 4.212 4 1.235 2.975 0.005 4.214 5 0.673 0.955 0.305 1.933 6 0.671 0.956 0.306 1.933 7 0.673 0.955 0.304 1.931 8 0.673 0.957 0.307 1.936 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 158.529 User time (sec): 157.709 System time (sec): 0.820 Elapsed time (sec): 158.705 Maximum memory used (kb): 888772. Average memory used (kb): N/A Minor page faults: 127085 Major page faults: 0 Voluntary context switches: 4297