vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:26:33 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.469 0.226 0.482- 6 1.64 5 1.66 2 0.551 0.467 0.389- 8 1.66 6 1.68 3 0.332 0.366 0.669- 7 1.64 5 1.65 4 0.346 0.617 0.563- 7 1.66 8 2.07 5 0.331 0.232 0.574- 9 1.50 10 1.50 3 1.65 1 1.66 6 0.601 0.315 0.439- 12 1.50 11 1.51 1 1.64 2 1.68 7 0.287 0.523 0.687- 14 1.54 13 1.55 3 1.64 4 1.66 8 0.503 0.621 0.430- 17 1.47 16 1.53 2 1.66 4 2.07 9 0.331 0.111 0.662- 5 1.50 10 0.215 0.234 0.478- 5 1.50 11 0.667 0.239 0.327- 6 1.51 12 0.695 0.328 0.555- 6 1.50 13 0.133 0.514 0.706- 7 1.55 14 0.341 0.554 0.827- 7 1.54 15 0.347 0.792 0.425- 18 0.70 16 0.537 0.686 0.295- 8 1.53 17 0.591 0.680 0.533- 8 1.47 18 0.333 0.767 0.490- 15 0.70 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) 0.469404680 0.226380380 0.482200630 0.551478300 0.467221730 0.389163650 0.331631500 0.366313400 0.669388110 0.345909750 0.616724570 0.563466590 0.331325990 0.231889480 0.573739660 0.601044220 0.314609320 0.438716080 0.286777860 0.523036500 0.687012770 0.503445970 0.621025220 0.429597410 0.330507130 0.111288790 0.662269140 0.214911710 0.233636730 0.478462520 0.667098020 0.238704010 0.326788890 0.695249680 0.328406410 0.555192110 0.132745320 0.513977590 0.705597000 0.341293010 0.554157890 0.827364580 0.346559050 0.791615310 0.425134260 0.536553110 0.686215540 0.294832690 0.590838470 0.679815280 0.532561380 0.333312370 0.767499790 0.489570530 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) 0.46940468 0.22638038 0.48220063 0.55147830 0.46722173 0.38916365 0.33163150 0.36631340 0.66938811 0.34590975 0.61672457 0.56346659 0.33132599 0.23188948 0.57373966 0.60104422 0.31460932 0.43871608 0.28677786 0.52303650 0.68701277 0.50344597 0.62102522 0.42959741 0.33050713 0.11128879 0.66226914 0.21491171 0.23363673 0.47846252 0.66709802 0.23870401 0.32678889 0.69524968 0.32840641 0.55519211 0.13274532 0.51397759 0.70559700 0.34129301 0.55415789 0.82736458 0.34655905 0.79161531 0.42513426 0.53655311 0.68621554 0.29483269 0.59083847 0.67981528 0.53256138 0.33331237 0.76749979 0.48957053 position of ions in cartesian coordinates (Angst): 4.69404680 2.26380380 4.82200630 5.51478300 4.67221730 3.89163650 3.31631500 3.66313400 6.69388110 3.45909750 6.16724570 5.63466590 3.31325990 2.31889480 5.73739660 6.01044220 3.14609320 4.38716080 2.86777860 5.23036500 6.87012770 5.03445970 6.21025220 4.29597410 3.30507130 1.11288790 6.62269140 2.14911710 2.33636730 4.78462520 6.67098020 2.38704010 3.26788890 6.95249680 3.28406410 5.55192110 1.32745320 5.13977590 7.05597000 3.41293010 5.54157890 8.27364580 3.46559050 7.91615310 4.25134260 5.36553110 6.86215540 2.94832690 5.90838470 6.79815280 5.32561380 3.33312370 7.67499790 4.89570530 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1350 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 : 632 total energy-change (2. order) : 0.3637818E+03 (-0.1424869E+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 = 996.30965938 -Hartree energ DENC = -2801.56303003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.57915627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00443686 eigenvalues EBANDS = -263.26434730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.78181944 eV energy without entropy = 363.78625630 energy(sigma->0) = 363.78329840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3605739E+03 (-0.3476906E+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 = 996.30965938 -Hartree energ DENC = -2801.56303003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.57915627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00633177 eigenvalues EBANDS = -623.84904859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.20788678 eV energy without entropy = 3.20155501 energy(sigma->0) = 3.20577619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9736505E+02 (-0.9688081E+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 = 996.30965938 -Hartree energ DENC = -2801.56303003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.57915627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01247764 eigenvalues EBANDS = -721.22024903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.15716780 eV energy without entropy = -94.16964543 energy(sigma->0) = -94.16132701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4551079E+01 (-0.4536084E+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 = 996.30965938 -Hartree energ DENC = -2801.56303003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.57915627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01210098 eigenvalues EBANDS = -725.77095168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.70824710 eV energy without entropy = -98.72034808 energy(sigma->0) = -98.71228076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9379672E-01 (-0.9375992E-01) number of electron 50.0000023 magnetization augmentation part 2.6787791 magnetization Broyden mixing: rms(total) = 0.21880E+01 rms(broyden)= 0.21871E+01 rms(prec ) = 0.27197E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2801.56303003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.57915627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01206471 eigenvalues EBANDS = -725.86471214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.80204382 eV energy without entropy = -98.81410853 energy(sigma->0) = -98.80606539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8776657E+01 (-0.3195439E+01) number of electron 50.0000019 magnetization augmentation part 2.0663437 magnetization Broyden mixing: rms(total) = 0.11323E+01 rms(broyden)= 0.11319E+01 rms(prec ) = 0.12686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1193 1.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2903.12829244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.28642639 PAW double counting = 2985.81194202 -2924.08173630 entropy T*S EENTRO = 0.01316321 eigenvalues EBANDS = -620.87170059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02538715 eV energy without entropy = -90.03855036 energy(sigma->0) = -90.02977488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8314599E+00 (-0.1662923E+00) number of electron 50.0000018 magnetization augmentation part 1.9954899 magnetization Broyden mixing: rms(total) = 0.48719E+00 rms(broyden)= 0.48713E+00 rms(prec ) = 0.59710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2525 1.0832 1.4217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2923.99915997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.04531534 PAW double counting = 4363.45904571 -4301.73330452 entropy T*S EENTRO = 0.01193972 eigenvalues EBANDS = -600.92257413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19392727 eV energy without entropy = -89.20586700 energy(sigma->0) = -89.19790718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3952025E+00 (-0.7232501E-01) number of electron 50.0000018 magnetization augmentation part 2.0173871 magnetization Broyden mixing: rms(total) = 0.16725E+00 rms(broyden)= 0.16722E+00 rms(prec ) = 0.23021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 2.0973 1.0897 1.0897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2939.86761216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.33042174 PAW double counting = 5035.43529502 -4973.68842669 entropy T*S EENTRO = 0.01163601 eigenvalues EBANDS = -585.96484923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.79872473 eV energy without entropy = -88.81036074 energy(sigma->0) = -88.80260340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8596492E-01 (-0.1392335E-01) number of electron 50.0000019 magnetization augmentation part 2.0112253 magnetization Broyden mixing: rms(total) = 0.53049E-01 rms(broyden)= 0.53024E-01 rms(prec ) = 0.95297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 2.3051 1.0247 1.0247 1.4179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2955.63429736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.28169165 PAW double counting = 5251.66182223 -5189.97088566 entropy T*S EENTRO = 0.01163722 eigenvalues EBANDS = -571.00753846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71275981 eV energy without entropy = -88.72439703 energy(sigma->0) = -88.71663888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.1190950E-01 (-0.2482083E-02) number of electron 50.0000019 magnetization augmentation part 2.0073207 magnetization Broyden mixing: rms(total) = 0.28568E-01 rms(broyden)= 0.28560E-01 rms(prec ) = 0.59884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 2.2302 2.2302 0.9344 1.0790 1.0790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2962.29589803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55953532 PAW double counting = 5268.04329891 -5206.35674041 entropy T*S EENTRO = 0.01164455 eigenvalues EBANDS = -564.60750122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70085030 eV energy without entropy = -88.71249485 energy(sigma->0) = -88.70473182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1060301E-02 (-0.1133848E-02) number of electron 50.0000018 magnetization augmentation part 2.0108909 magnetization Broyden mixing: rms(total) = 0.16218E-01 rms(broyden)= 0.16210E-01 rms(prec ) = 0.37761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 2.4585 2.1326 1.0178 1.0178 1.0461 1.0461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2965.90100126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.62327774 PAW double counting = 5226.66948535 -5164.96124617 entropy T*S EENTRO = 0.01164862 eigenvalues EBANDS = -561.08888546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70191060 eV energy without entropy = -88.71355923 energy(sigma->0) = -88.70579348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2306796E-02 (-0.3649956E-03) number of electron 50.0000018 magnetization augmentation part 2.0080282 magnetization Broyden mixing: rms(total) = 0.10669E-01 rms(broyden)= 0.10665E-01 rms(prec ) = 0.26428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 2.5928 2.5928 0.9558 1.1766 1.1766 1.0359 1.0359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2968.16479531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.68871280 PAW double counting = 5226.74706537 -5165.03598044 entropy T*S EENTRO = 0.01164995 eigenvalues EBANDS = -558.89568035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70421740 eV energy without entropy = -88.71586735 energy(sigma->0) = -88.70810072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.4197260E-02 (-0.2898907E-03) number of electron 50.0000018 magnetization augmentation part 2.0113630 magnetization Broyden mixing: rms(total) = 0.10089E-01 rms(broyden)= 0.10085E-01 rms(prec ) = 0.17582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6196 3.3598 2.6056 1.9642 0.9134 1.0658 1.0658 0.9912 0.9912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2969.85325061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.68540944 PAW double counting = 5203.53136712 -5141.80237237 entropy T*S EENTRO = 0.01164467 eigenvalues EBANDS = -557.22602348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.70841466 eV energy without entropy = -88.72005933 energy(sigma->0) = -88.71229622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2834681E-02 (-0.1117982E-03) number of electron 50.0000018 magnetization augmentation part 2.0093254 magnetization Broyden mixing: rms(total) = 0.41350E-02 rms(broyden)= 0.41330E-02 rms(prec ) = 0.86748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7002 4.3902 2.5552 2.0671 1.1230 0.9189 1.0652 1.0652 1.0586 1.0586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2971.49342187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.72889852 PAW double counting = 5213.26307740 -5151.53627776 entropy T*S EENTRO = 0.01164931 eigenvalues EBANDS = -555.62998552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71124934 eV energy without entropy = -88.72289866 energy(sigma->0) = -88.71513245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2957976E-02 (-0.7772990E-04) number of electron 50.0000018 magnetization augmentation part 2.0081383 magnetization Broyden mixing: rms(total) = 0.42232E-02 rms(broyden)= 0.42202E-02 rms(prec ) = 0.65155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7410 5.1374 2.6055 2.2185 1.4238 1.0265 0.9601 1.0426 1.0426 0.9765 0.9765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2971.99387638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.72990287 PAW double counting = 5215.14344356 -5153.41841465 entropy T*S EENTRO = 0.01165284 eigenvalues EBANDS = -555.13172613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71420732 eV energy without entropy = -88.72586016 energy(sigma->0) = -88.71809160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1487402E-02 (-0.2238883E-04) number of electron 50.0000018 magnetization augmentation part 2.0090673 magnetization Broyden mixing: rms(total) = 0.28030E-02 rms(broyden)= 0.28020E-02 rms(prec ) = 0.42254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7945 5.8165 2.5933 2.5933 1.5994 1.0944 1.0944 0.9902 0.9902 1.0556 1.0556 0.8564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2972.04921974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.72350039 PAW double counting = 5214.43780522 -5152.71139077 entropy T*S EENTRO = 0.01165115 eigenvalues EBANDS = -555.07285154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71569472 eV energy without entropy = -88.72734587 energy(sigma->0) = -88.71957844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.9727487E-03 (-0.2743161E-04) number of electron 50.0000018 magnetization augmentation part 2.0092814 magnetization Broyden mixing: rms(total) = 0.22344E-02 rms(broyden)= 0.22323E-02 rms(prec ) = 0.31463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8244 6.3839 2.6757 2.6757 1.9071 1.1948 0.9430 1.0934 1.0934 0.9840 0.9840 0.9786 0.9786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2972.08041387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.72202322 PAW double counting = 5215.19952320 -5153.47322028 entropy T*S EENTRO = 0.01165068 eigenvalues EBANDS = -555.04104099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71666747 eV energy without entropy = -88.72831815 energy(sigma->0) = -88.72055103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.4320109E-03 (-0.1013961E-04) number of electron 50.0000018 magnetization augmentation part 2.0093672 magnetization Broyden mixing: rms(total) = 0.16597E-02 rms(broyden)= 0.16588E-02 rms(prec ) = 0.22430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8508 6.9474 3.2496 2.5041 2.0907 1.3858 0.9333 0.9333 1.0454 1.0454 0.9948 0.9948 0.9680 0.9680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2971.99441802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.71632477 PAW double counting = 5213.85520488 -5152.12837583 entropy T*S EENTRO = 0.01165146 eigenvalues EBANDS = -555.12229731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71709948 eV energy without entropy = -88.72875094 energy(sigma->0) = -88.72098330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1755869E-03 (-0.4179480E-05) number of electron 50.0000018 magnetization augmentation part 2.0092946 magnetization Broyden mixing: rms(total) = 0.72964E-03 rms(broyden)= 0.72887E-03 rms(prec ) = 0.10260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8304 7.1182 3.4201 2.3614 2.3614 1.4682 1.0090 1.0090 0.9116 1.0155 1.0155 1.0465 1.0465 0.9215 0.9215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2972.00556552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.71620851 PAW double counting = 5214.17021133 -5152.44359482 entropy T*S EENTRO = 0.01165196 eigenvalues EBANDS = -555.11099710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71727507 eV energy without entropy = -88.72892703 energy(sigma->0) = -88.72115905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.1201498E-03 (-0.1682857E-05) number of electron 50.0000018 magnetization augmentation part 2.0091786 magnetization Broyden mixing: rms(total) = 0.39975E-03 rms(broyden)= 0.39941E-03 rms(prec ) = 0.58399E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8962 7.3841 4.1233 2.5248 2.5248 1.7722 0.9694 0.9694 1.0029 1.0029 1.0698 1.0698 1.1778 1.0365 0.9078 0.9078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2972.01670476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.71697271 PAW double counting = 5214.54352483 -5152.81724074 entropy T*S EENTRO = 0.01165234 eigenvalues EBANDS = -555.10041017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71739522 eV energy without entropy = -88.72904756 energy(sigma->0) = -88.72127933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.6185849E-04 (-0.8524631E-06) number of electron 50.0000018 magnetization augmentation part 2.0091062 magnetization Broyden mixing: rms(total) = 0.30095E-03 rms(broyden)= 0.30073E-03 rms(prec ) = 0.40362E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9170 7.5780 4.5091 2.5317 2.5317 1.7820 1.6146 0.9712 0.9712 1.1104 1.1104 1.0236 1.0236 1.0358 1.0358 0.9211 0.9211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2972.01938959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.71733358 PAW double counting = 5214.71739983 -5152.99117364 entropy T*S EENTRO = 0.01165229 eigenvalues EBANDS = -555.09809012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71745707 eV energy without entropy = -88.72910936 energy(sigma->0) = -88.72134117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.2231849E-04 (-0.4948694E-06) number of electron 50.0000018 magnetization augmentation part 2.0091682 magnetization Broyden mixing: rms(total) = 0.20356E-03 rms(broyden)= 0.20340E-03 rms(prec ) = 0.26708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9323 7.7845 4.6190 2.7433 2.7433 2.1213 1.6941 0.9844 0.9844 1.0167 1.0167 1.1208 1.1208 1.0931 1.0931 0.9522 0.8809 0.8809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2972.00692840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.71675694 PAW double counting = 5214.35577111 -5152.62935316 entropy T*S EENTRO = 0.01165208 eigenvalues EBANDS = -555.11018853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71747939 eV energy without entropy = -88.72913147 energy(sigma->0) = -88.72136342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 430 total energy-change (2. order) :-0.9911380E-05 (-0.2163779E-06) number of electron 50.0000018 magnetization augmentation part 2.0091682 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 996.30965938 -Hartree energ DENC = -2972.01131452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.71705139 PAW double counting = 5214.27207166 -5152.54570432 entropy T*S EENTRO = 0.01165219 eigenvalues EBANDS = -555.10605628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.71748930 eV energy without entropy = -88.72914150 energy(sigma->0) = -88.72137337 -------------------------------------------------------------------------------------------------------- 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 -79.6324 2 -80.0447 3 -79.3956 4 -78.9188 5 -93.0742 6 -93.3744 7 -92.7972 8 -94.2766 9 -39.5701 10 -39.5477 11 -39.8171 12 -39.7239 13 -39.1259 14 -39.0244 15 -40.8650 16 -40.4985 17 -40.1033 18 -41.2857 E-fermi : -5.2845 XC(G=0): -2.6209 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1495 2.00000 2 -23.7030 2.00000 3 -23.3181 2.00000 4 -22.2710 2.00000 5 -14.1378 2.00000 6 -13.1023 2.00000 7 -12.6138 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-.228E+02 0.784E+01 0.167E+02 -.128E-02 0.183E-02 0.115E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69405 2.26380 4.82201 -0.027455 0.076484 0.079871 5.51478 4.67222 3.89164 -0.283766 -0.001974 0.425520 3.31632 3.66313 6.69388 0.183681 -1.009349 -0.463806 3.45910 6.16725 5.63467 1.322279 -1.289713 -0.913504 3.31326 2.31889 5.73740 0.079697 0.202232 0.069780 6.01044 3.14609 4.38716 -0.226415 0.066697 0.109461 2.86778 5.23037 6.87013 -0.150428 -0.046052 0.606301 5.03446 6.21025 4.29597 -0.395232 -0.863973 1.673730 3.30507 1.11289 6.62269 -0.015770 0.141846 -0.125338 2.14912 2.33637 4.78463 0.152303 -0.000983 0.189044 6.67098 2.38704 3.26789 -0.183811 0.407874 0.119212 6.95250 3.28406 5.55192 -0.164976 0.083958 -0.197690 1.32745 5.13978 7.05597 0.764641 0.503807 -0.525070 3.41293 5.54158 8.27365 -0.084674 0.292262 -0.757974 3.46559 7.91615 4.25134 0.519273 1.686015 -2.823052 5.36553 6.86216 2.94833 -1.133204 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2.856 0.004 4.115 5 0.670 0.942 0.295 1.906 6 0.669 0.932 0.286 1.887 7 0.667 0.925 0.294 1.886 8 0.679 0.824 0.201 1.704 9 0.151 0.001 0.000 0.151 10 0.150 0.001 0.000 0.151 11 0.149 0.001 0.000 0.150 12 0.150 0.001 0.000 0.151 13 0.145 0.001 0.000 0.145 14 0.147 0.001 0.000 0.148 15 0.176 0.002 0.000 0.177 16 0.142 0.001 0.000 0.143 17 0.152 0.001 0.000 0.153 18 0.160 0.002 0.000 0.162 -------------------------------------------------- tot 9.17 15.37 1.09 25.64 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 163.609 User time (sec): 162.609 System time (sec): 1.000 Elapsed time (sec): 163.965 Maximum memory used (kb): 896400. Average memory used (kb): N/A Minor page faults: 170151 Major page faults: 0 Voluntary context switches: 6511