vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:29:36 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 0.467 0.246 0.471- 5 1.64 6 1.64 2 0.566 0.474 0.365- 8 1.64 6 1.64 3 0.330 0.381 0.658- 7 1.61 5 1.64 4 0.273 0.642 0.638- 18 1.01 7 1.61 5 0.327 0.253 0.556- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.603 0.329 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.265 0.510 0.730- 13 1.47 14 1.48 3 1.61 4 1.61 8 0.531 0.633 0.371- 16 1.44 17 1.47 15 1.62 2 1.64 9 0.316 0.128 0.636- 5 1.48 10 0.214 0.267 0.460- 5 1.49 11 0.676 0.249 0.330- 6 1.48 12 0.684 0.352 0.554- 6 1.49 13 0.121 0.486 0.750- 7 1.47 14 0.341 0.530 0.856- 7 1.48 15 0.384 0.687 0.330- 8 1.62 16 0.612 0.704 0.274- 8 1.44 17 0.558 0.691 0.503- 8 1.47 18 0.342 0.712 0.616- 4 1.01 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) 0.467208670 0.245636000 0.471149170 0.565809080 0.473826700 0.364849180 0.330246130 0.380796250 0.657729400 0.273316270 0.641940100 0.637960440 0.326813620 0.252557770 0.555914590 0.603028760 0.329132420 0.431776420 0.265293150 0.509572660 0.730092200 0.530737290 0.633450310 0.370796000 0.315797600 0.128388230 0.636377750 0.213942210 0.266781650 0.460221830 0.675924150 0.249496330 0.330345220 0.684202480 0.351587420 0.554338600 0.121219180 0.486093190 0.750314720 0.341065080 0.529545730 0.855700730 0.384086080 0.687126640 0.329547590 0.611560660 0.703565530 0.274394590 0.558024790 0.690685710 0.503280150 0.341810930 0.712335320 0.616269420 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) 0.46720867 0.24563600 0.47114917 0.56580908 0.47382670 0.36484918 0.33024613 0.38079625 0.65772940 0.27331627 0.64194010 0.63796044 0.32681362 0.25255777 0.55591459 0.60302876 0.32913242 0.43177642 0.26529315 0.50957266 0.73009220 0.53073729 0.63345031 0.37079600 0.31579760 0.12838823 0.63637775 0.21394221 0.26678165 0.46022183 0.67592415 0.24949633 0.33034522 0.68420248 0.35158742 0.55433860 0.12121918 0.48609319 0.75031472 0.34106508 0.52954573 0.85570073 0.38408608 0.68712664 0.32954759 0.61156066 0.70356553 0.27439459 0.55802479 0.69068571 0.50328015 0.34181093 0.71233532 0.61626942 position of ions in cartesian coordinates (Angst): 4.67208670 2.45636000 4.71149170 5.65809080 4.73826700 3.64849180 3.30246130 3.80796250 6.57729400 2.73316270 6.41940100 6.37960440 3.26813620 2.52557770 5.55914590 6.03028760 3.29132420 4.31776420 2.65293150 5.09572660 7.30092200 5.30737290 6.33450310 3.70796000 3.15797600 1.28388230 6.36377750 2.13942210 2.66781650 4.60221830 6.75924150 2.49496330 3.30345220 6.84202480 3.51587420 5.54338600 1.21219180 4.86093190 7.50314720 3.41065080 5.29545730 8.55700730 3.84086080 6.87126640 3.29547590 6.11560660 7.03565530 2.74394590 5.58024790 6.90685710 5.03280150 3.41810930 7.12335320 6.16269420 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1345 Maximum index for augmentation-charges 4066 (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) : 0.3671831E+03 (-0.1430662E+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 = 864.70148071 -Hartree energ DENC = -2656.97235786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92235611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00897246 eigenvalues EBANDS = -273.20221282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.18305658 eV energy without entropy = 367.17408411 energy(sigma->0) = 367.18006576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3645636E+03 (-0.3528129E+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 = 864.70148071 -Hartree energ DENC = -2656.97235786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92235611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00330209 eigenvalues EBANDS = -637.76017250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.61942653 eV energy without entropy = 2.61612444 energy(sigma->0) = 2.61832584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9810061E+02 (-0.9779465E+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 = 864.70148071 -Hartree energ DENC = -2656.97235786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92235611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02443160 eigenvalues EBANDS = -735.88191172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.48118318 eV energy without entropy = -95.50561479 energy(sigma->0) = -95.48932705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4518465E+01 (-0.4507799E+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 = 864.70148071 -Hartree energ DENC = -2656.97235786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92235611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01704563 eigenvalues EBANDS = -740.39299046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.99964790 eV energy without entropy = -100.01669352 energy(sigma->0) = -100.00532977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9349427E-01 (-0.9345950E-01) number of electron 49.9999996 magnetization augmentation part 2.6879869 magnetization Broyden mixing: rms(total) = 0.22548E+01 rms(broyden)= 0.22538E+01 rms(prec ) = 0.27639E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2656.97235786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92235611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01671720 eigenvalues EBANDS = -740.48615631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.09314217 eV energy without entropy = -100.10985937 energy(sigma->0) = -100.09871457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8769877E+01 (-0.3122065E+01) number of electron 49.9999997 magnetization augmentation part 2.1283925 magnetization Broyden mixing: rms(total) = 0.11813E+01 rms(broyden)= 0.11809E+01 rms(prec ) = 0.13140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 1.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2760.49364288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.71157882 PAW double counting = 3149.10747894 -3087.56368324 entropy T*S EENTRO = 0.03023847 eigenvalues EBANDS = -633.45186742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32326541 eV energy without entropy = -91.35350388 energy(sigma->0) = -91.33334490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8412935E+00 (-0.1822578E+00) number of electron 49.9999997 magnetization augmentation part 2.0388456 magnetization Broyden mixing: rms(total) = 0.48575E+00 rms(broyden)= 0.48568E+00 rms(prec ) = 0.59069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 1.1298 1.4057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2786.99032308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.83265949 PAW double counting = 4842.56776624 -4781.17128968 entropy T*S EENTRO = 0.03241292 eigenvalues EBANDS = -608.08982974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48197195 eV energy without entropy = -90.51438486 energy(sigma->0) = -90.49277625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3792971E+00 (-0.5665420E-01) number of electron 49.9999997 magnetization augmentation part 2.0604593 magnetization Broyden mixing: rms(total) = 0.16816E+00 rms(broyden)= 0.16815E+00 rms(prec ) = 0.22694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.1975 1.1041 1.1041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2801.67966944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.06980291 PAW double counting = 5590.52868155 -5529.14280177 entropy T*S EENTRO = 0.03276772 eigenvalues EBANDS = -594.24808773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10267485 eV energy without entropy = -90.13544258 energy(sigma->0) = -90.11359743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8071685E-01 (-0.1341192E-01) number of electron 49.9999997 magnetization augmentation part 2.0649058 magnetization Broyden mixing: rms(total) = 0.43667E-01 rms(broyden)= 0.43643E-01 rms(prec ) = 0.84895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 2.3683 1.1208 1.1208 1.4165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2817.09715250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07618556 PAW double counting = 5907.48166825 -5846.15034998 entropy T*S EENTRO = 0.03493157 eigenvalues EBANDS = -579.70387281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02195800 eV energy without entropy = -90.05688957 energy(sigma->0) = -90.03360186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5461470E-02 (-0.3992497E-02) number of electron 49.9999997 magnetization augmentation part 2.0544594 magnetization Broyden mixing: rms(total) = 0.31132E-01 rms(broyden)= 0.31114E-01 rms(prec ) = 0.54269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5422 2.2724 2.2724 0.9128 1.1268 1.1268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2825.27113623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43274446 PAW double counting = 5952.07375268 -5890.75929302 entropy T*S EENTRO = 0.03810561 eigenvalues EBANDS = -571.86730193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.01649653 eV energy without entropy = -90.05460214 energy(sigma->0) = -90.02919840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3830807E-02 (-0.7122181E-03) number of electron 49.9999997 magnetization augmentation part 2.0571873 magnetization Broyden mixing: rms(total) = 0.13204E-01 rms(broyden)= 0.13197E-01 rms(prec ) = 0.32593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 2.5785 2.1623 1.0279 1.0279 1.1467 1.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2826.51519438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39796244 PAW double counting = 5903.02955632 -5841.68330026 entropy T*S EENTRO = 0.03910186 eigenvalues EBANDS = -570.62508522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02032734 eV energy without entropy = -90.05942919 energy(sigma->0) = -90.03336129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2171022E-02 (-0.2529543E-03) number of electron 49.9999997 magnetization augmentation part 2.0586597 magnetization Broyden mixing: rms(total) = 0.91773E-02 rms(broyden)= 0.91723E-02 rms(prec ) = 0.22340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 2.5992 2.5992 1.2112 1.0129 1.0129 1.1231 1.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2828.48351813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46141164 PAW double counting = 5903.12729663 -5841.77403002 entropy T*S EENTRO = 0.03958976 eigenvalues EBANDS = -568.72988013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02249836 eV energy without entropy = -90.06208812 energy(sigma->0) = -90.03569494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3610262E-02 (-0.9858642E-04) number of electron 49.9999997 magnetization augmentation part 2.0597901 magnetization Broyden mixing: rms(total) = 0.76092E-02 rms(broyden)= 0.76066E-02 rms(prec ) = 0.14465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6046 3.1531 2.4341 2.0832 0.9480 1.0632 1.0632 1.0459 1.0459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2829.78287071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46654763 PAW double counting = 5886.55663176 -5825.19405440 entropy T*S EENTRO = 0.03932748 eigenvalues EBANDS = -567.44832228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02610862 eV energy without entropy = -90.06543610 energy(sigma->0) = -90.03921778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2555575E-02 (-0.6656196E-04) number of electron 49.9999997 magnetization augmentation part 2.0586106 magnetization Broyden mixing: rms(total) = 0.37401E-02 rms(broyden)= 0.37383E-02 rms(prec ) = 0.81726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6618 4.0775 2.6535 1.8721 1.1631 1.1631 1.2083 0.9844 0.9169 0.9169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2830.89465138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49640341 PAW double counting = 5894.87461928 -5833.51458563 entropy T*S EENTRO = 0.03932576 eigenvalues EBANDS = -566.36640753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02866419 eV energy without entropy = -90.06798995 energy(sigma->0) = -90.04177278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.1898266E-02 (-0.2292368E-04) number of electron 49.9999997 magnetization augmentation part 2.0583944 magnetization Broyden mixing: rms(total) = 0.30711E-02 rms(broyden)= 0.30701E-02 rms(prec ) = 0.55870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7086 4.5205 2.4851 2.4851 1.2141 1.2141 1.1652 1.1652 0.9482 0.9440 0.9440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2831.23176342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49180281 PAW double counting = 5891.97607475 -5830.61504692 entropy T*S EENTRO = 0.03937874 eigenvalues EBANDS = -566.02764032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03056246 eV energy without entropy = -90.06994120 energy(sigma->0) = -90.04368871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.1368709E-02 (-0.1660164E-04) number of electron 49.9999997 magnetization augmentation part 2.0582217 magnetization Broyden mixing: rms(total) = 0.19009E-02 rms(broyden)= 0.19001E-02 rms(prec ) = 0.34634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7439 5.3398 2.5739 2.5739 1.5037 1.2107 1.2107 0.9069 0.9069 1.1257 1.0181 0.8124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2831.53248262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50086348 PAW double counting = 5896.55144427 -5835.19164461 entropy T*S EENTRO = 0.03940659 eigenvalues EBANDS = -565.73615017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03193117 eV energy without entropy = -90.07133776 energy(sigma->0) = -90.04506670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.7089752E-03 (-0.8170762E-05) number of electron 49.9999997 magnetization augmentation part 2.0585565 magnetization Broyden mixing: rms(total) = 0.16319E-02 rms(broyden)= 0.16315E-02 rms(prec ) = 0.25955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7718 5.7934 2.7766 2.5025 1.9451 1.0880 1.0880 1.1252 1.1252 1.0512 0.9180 0.9245 0.9245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2831.56153173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49608117 PAW double counting = 5894.60858624 -5833.24833678 entropy T*S EENTRO = 0.03939257 eigenvalues EBANDS = -565.70346351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03264014 eV energy without entropy = -90.07203271 energy(sigma->0) = -90.04577100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.4915115E-03 (-0.8114178E-05) number of electron 49.9999997 magnetization augmentation part 2.0586387 magnetization Broyden mixing: rms(total) = 0.93221E-03 rms(broyden)= 0.93120E-03 rms(prec ) = 0.14816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8233 6.5479 3.0808 2.3802 1.9502 1.6734 1.0299 1.0299 1.1160 1.1160 1.0539 0.9277 0.8986 0.8986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2831.53992130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49256840 PAW double counting = 5894.83787956 -5833.47772092 entropy T*S EENTRO = 0.03938979 eigenvalues EBANDS = -565.72195909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03313166 eV energy without entropy = -90.07252144 energy(sigma->0) = -90.04626158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2288989E-03 (-0.2035508E-05) number of electron 49.9999997 magnetization augmentation part 2.0585231 magnetization Broyden mixing: rms(total) = 0.64345E-03 rms(broyden)= 0.64327E-03 rms(prec ) = 0.93314E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8487 6.9707 3.3940 2.3419 2.3419 1.6696 1.0188 1.0188 1.1443 1.1443 1.1930 0.9097 0.9097 0.9125 0.9125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2831.53387068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49182543 PAW double counting = 5894.99607514 -5833.63620640 entropy T*S EENTRO = 0.03936487 eigenvalues EBANDS = -565.72718081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03336055 eV energy without entropy = -90.07272542 energy(sigma->0) = -90.04648218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) :-0.9648754E-04 (-0.1810944E-05) number of electron 49.9999997 magnetization augmentation part 2.0585511 magnetization Broyden mixing: rms(total) = 0.34951E-03 rms(broyden)= 0.34898E-03 rms(prec ) = 0.52023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9050 7.3751 3.9782 2.6308 2.1714 1.6121 1.6121 1.0362 1.0362 1.1561 1.1561 1.1322 0.9625 0.8969 0.9098 0.9098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2831.52106249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49112581 PAW double counting = 5894.68086771 -5833.32080082 entropy T*S EENTRO = 0.03936166 eigenvalues EBANDS = -565.73958080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03345704 eV energy without entropy = -90.07281870 energy(sigma->0) = -90.04657759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.5379208E-04 (-0.5461794E-06) number of electron 49.9999997 magnetization augmentation part 2.0585761 magnetization Broyden mixing: rms(total) = 0.15988E-03 rms(broyden)= 0.15974E-03 rms(prec ) = 0.25163E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9151 7.6274 4.3470 2.6270 2.4383 1.7072 1.7072 1.0253 1.0253 1.1635 1.1635 1.0595 0.9263 0.9995 0.9995 0.9126 0.9126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2831.52194825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49124411 PAW double counting = 5894.87588105 -5833.51580940 entropy T*S EENTRO = 0.03937664 eigenvalues EBANDS = -565.73888689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03351083 eV energy without entropy = -90.07288747 energy(sigma->0) = -90.04663638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.2578840E-04 (-0.3752584E-06) number of electron 49.9999997 magnetization augmentation part 2.0585468 magnetization Broyden mixing: rms(total) = 0.17625E-03 rms(broyden)= 0.17616E-03 rms(prec ) = 0.23759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9331 7.7687 4.5734 2.6160 2.6160 1.8667 1.8667 1.2939 1.2939 1.0199 1.0199 1.1314 1.1314 0.9394 0.9466 0.9466 0.9159 0.9159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2831.51934972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49120971 PAW double counting = 5894.69018022 -5833.33007300 entropy T*S EENTRO = 0.03937368 eigenvalues EBANDS = -565.74150941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03353662 eV energy without entropy = -90.07291031 energy(sigma->0) = -90.04666118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.9643735E-05 (-0.1615557E-06) number of electron 49.9999997 magnetization augmentation part 2.0585468 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 864.70148071 -Hartree energ DENC = -2831.51479697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49104644 PAW double counting = 5894.52987757 -5833.16968148 entropy T*S EENTRO = 0.03937036 eigenvalues EBANDS = -565.74599408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03354627 eV energy without entropy = -90.07291662 energy(sigma->0) = -90.04666972 -------------------------------------------------------------------------------------------------------- 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 -79.7689 2 -79.7885 3 -79.8660 4 -79.6171 5 -93.2723 6 -93.1580 7 -92.9008 8 -92.7002 9 -39.8793 10 -39.8949 11 -39.7027 12 -39.6822 13 -39.6494 14 -39.5482 15 -38.9457 16 -39.6146 17 -39.8696 18 -43.6486 E-fermi : -5.8769 XC(G=0): -2.6559 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3274 2.00000 2 -24.0158 2.00000 3 -23.6949 2.00000 4 -23.4547 2.00000 5 -14.2514 2.00000 6 -13.6219 2.00000 7 -12.7960 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0.281E+01 0.142E+02 0.251E+02 0.737E-03 -.977E-03 0.102E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67209 2.45636 4.71149 -0.112478 -0.059982 0.034717 5.65809 4.73827 3.64849 -0.287140 -0.080403 -0.043995 3.30246 3.80796 6.57729 0.364479 -0.836162 -0.418176 2.73316 6.41940 6.37960 0.745847 1.949766 -1.033448 3.26814 2.52558 5.55915 0.204151 0.024887 -0.044195 6.03029 3.29132 4.31776 0.005433 0.015351 -0.015775 2.65293 5.09573 7.30092 0.019612 0.538935 0.624926 5.30737 6.33450 3.70796 -1.777391 0.876166 -0.536915 3.15798 1.28388 6.36378 -0.020437 -0.077288 0.016989 2.13942 2.66782 4.60222 -0.063618 -0.001022 -0.030459 6.75924 2.49496 3.30345 0.012080 -0.018099 -0.030744 6.84202 3.51587 5.54339 0.018247 0.009553 0.053720 1.21219 4.86093 7.50315 -0.231639 -0.025220 0.082737 3.41065 5.29546 8.55701 0.024963 -0.045353 0.226578 3.84086 6.87127 3.29548 1.214521 -1.069300 0.530152 6.11561 7.03566 2.74395 0.786148 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2.963 0.008 4.203 5 0.672 0.961 0.309 1.942 6 0.672 0.959 0.310 1.941 7 0.675 0.989 0.337 2.001 8 0.681 0.979 0.209 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.154 0.001 0.000 0.155 14 0.153 0.001 0.000 0.154 15 0.139 0.000 0.000 0.139 16 0.158 0.001 0.000 0.159 17 0.154 0.001 0.000 0.155 18 0.140 0.005 0.000 0.145 -------------------------------------------------- tot 9.14 15.81 1.19 26.14 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 164.930 User time (sec): 164.054 System time (sec): 0.876 Elapsed time (sec): 165.036 Maximum memory used (kb): 893464. Average memory used (kb): N/A Minor page faults: 167002 Major page faults: 0 Voluntary context switches: 2704