vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 09:59:38 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 0.282 0.494- 5 1.63 6 1.64 2 0.613 0.504 0.528- 6 1.64 8 1.66 3 0.246 0.366 0.621- 7 1.64 5 1.65 4 0.183 0.613 0.515- 18 0.96 7 1.65 5 0.326 0.236 0.558- 9 1.49 10 1.49 1 1.63 3 1.65 6 0.617 0.349 0.474- 11 1.47 12 1.48 1 1.64 2 1.64 7 0.229 0.527 0.648- 13 1.48 14 1.48 3 1.64 4 1.65 8 0.580 0.654 0.467- 15 1.48 16 1.49 17 1.49 2 1.66 9 0.346 0.140 0.670- 5 1.49 10 0.244 0.179 0.448- 5 1.49 11 0.647 0.350 0.330- 6 1.47 12 0.715 0.274 0.557- 6 1.48 13 0.122 0.555 0.747- 7 1.48 14 0.362 0.566 0.703- 7 1.48 15 0.549 0.746 0.579- 8 1.48 16 0.462 0.647 0.376- 8 1.49 17 0.696 0.702 0.387- 8 1.49 18 0.203 0.582 0.426- 4 0.96 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) 0.469028030 0.282288180 0.494025270 0.613430180 0.504260560 0.528450290 0.245969880 0.365663370 0.621231900 0.183355230 0.612861520 0.515348210 0.326084950 0.236297860 0.558489530 0.617446350 0.349040530 0.474497210 0.229348140 0.526699140 0.648290820 0.579878720 0.654324020 0.466811810 0.346088740 0.139658020 0.670069610 0.243566090 0.178911100 0.448036330 0.646782000 0.349688580 0.330126470 0.714686560 0.273784160 0.557371820 0.122348350 0.555386590 0.746846010 0.361718520 0.565698440 0.703004020 0.549034560 0.746442420 0.578713160 0.462157770 0.647367860 0.376467260 0.695798460 0.702107970 0.386902370 0.203363530 0.582037860 0.426376170 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) 0.46902803 0.28228818 0.49402527 0.61343018 0.50426056 0.52845029 0.24596988 0.36566337 0.62123190 0.18335523 0.61286152 0.51534821 0.32608495 0.23629786 0.55848953 0.61744635 0.34904053 0.47449721 0.22934814 0.52669914 0.64829082 0.57987872 0.65432402 0.46681181 0.34608874 0.13965802 0.67006961 0.24356609 0.17891110 0.44803633 0.64678200 0.34968858 0.33012647 0.71468656 0.27378416 0.55737182 0.12234835 0.55538659 0.74684601 0.36171852 0.56569844 0.70300402 0.54903456 0.74644242 0.57871316 0.46215777 0.64736786 0.37646726 0.69579846 0.70210797 0.38690237 0.20336353 0.58203786 0.42637617 position of ions in cartesian coordinates (Angst): 4.69028030 2.82288180 4.94025270 6.13430180 5.04260560 5.28450290 2.45969880 3.65663370 6.21231900 1.83355230 6.12861520 5.15348210 3.26084950 2.36297860 5.58489530 6.17446350 3.49040530 4.74497210 2.29348140 5.26699140 6.48290820 5.79878720 6.54324020 4.66811810 3.46088740 1.39658020 6.70069610 2.43566090 1.78911100 4.48036330 6.46782000 3.49688580 3.30126470 7.14686560 2.73784160 5.57371820 1.22348350 5.55386590 7.46846010 3.61718520 5.65698440 7.03004020 5.49034560 7.46442420 5.78713160 4.62157770 6.47367860 3.76467260 6.95798460 7.02107970 3.86902370 2.03363530 5.82037860 4.26376170 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4059 (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) : 0.3684696E+03 (-0.1431556E+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 = 904.70849705 -Hartree energ DENC = -2698.25624232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93145717 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02215933 eigenvalues EBANDS = -270.61674690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.46962367 eV energy without entropy = 368.49178300 energy(sigma->0) = 368.47701011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.3637084E+03 (-0.3500034E+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 = 904.70849705 -Hartree energ DENC = -2698.25624232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93145717 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00567944 eigenvalues EBANDS = -634.35295116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.76125817 eV energy without entropy = 4.75557873 energy(sigma->0) = 4.75936502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9999776E+02 (-0.9965022E+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 = 904.70849705 -Hartree energ DENC = -2698.25624232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93145717 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02594746 eigenvalues EBANDS = -734.37097881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.23650146 eV energy without entropy = -95.26244892 energy(sigma->0) = -95.24515061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4956833E+01 (-0.4943887E+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 = 904.70849705 -Hartree energ DENC = -2698.25624232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93145717 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02664881 eigenvalues EBANDS = -739.32851311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19333440 eV energy without entropy = -100.21998321 energy(sigma->0) = -100.20221734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1003410E+00 (-0.1002931E+00) number of electron 49.9999876 magnetization augmentation part 2.6764869 magnetization Broyden mixing: rms(total) = 0.22294E+01 rms(broyden)= 0.22282E+01 rms(prec ) = 0.27422E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2698.25624232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93145717 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02654845 eigenvalues EBANDS = -739.42875376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29367542 eV energy without entropy = -100.32022387 energy(sigma->0) = -100.30252491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8701128E+01 (-0.3110471E+01) number of electron 49.9999896 magnetization augmentation part 2.1130337 magnetization Broyden mixing: rms(total) = 0.11787E+01 rms(broyden)= 0.11783E+01 rms(prec ) = 0.13137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2801.67633634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.71505785 PAW double counting = 3110.52979373 -3048.95583303 entropy T*S EENTRO = 0.02569820 eigenvalues EBANDS = -632.57457638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59254773 eV energy without entropy = -91.61824593 energy(sigma->0) = -91.60111380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8372680E+00 (-0.1785079E+00) number of electron 49.9999896 magnetization augmentation part 2.0277000 magnetization Broyden mixing: rms(total) = 0.48518E+00 rms(broyden)= 0.48510E+00 rms(prec ) = 0.59387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 1.1215 1.3849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2827.78030116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79734217 PAW double counting = 4746.27818203 -4684.82088752 entropy T*S EENTRO = 0.02476272 eigenvalues EBANDS = -607.59802624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75527976 eV energy without entropy = -90.78004248 energy(sigma->0) = -90.76353400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3869019E+00 (-0.5310807E-01) number of electron 49.9999896 magnetization augmentation part 2.0477843 magnetization Broyden mixing: rms(total) = 0.17740E+00 rms(broyden)= 0.17737E+00 rms(prec ) = 0.24062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4405 2.1593 1.0812 1.0812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2843.11945080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.04238366 PAW double counting = 5457.19765150 -5395.74971812 entropy T*S EENTRO = 0.02576466 eigenvalues EBANDS = -593.10865700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36837787 eV energy without entropy = -90.39414253 energy(sigma->0) = -90.37696609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8912811E-01 (-0.1400799E-01) number of electron 49.9999895 magnetization augmentation part 2.0549117 magnetization Broyden mixing: rms(total) = 0.52546E-01 rms(broyden)= 0.52481E-01 rms(prec ) = 0.10090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 2.2704 1.1293 1.1293 0.8447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2858.13294479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01541610 PAW double counting = 5773.67382370 -5712.27798251 entropy T*S EENTRO = 0.02522346 eigenvalues EBANDS = -578.92643396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27924976 eV energy without entropy = -90.30447322 energy(sigma->0) = -90.28765758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1064786E-01 (-0.2598009E-02) number of electron 49.9999896 magnetization augmentation part 2.0481008 magnetization Broyden mixing: rms(total) = 0.32293E-01 rms(broyden)= 0.32267E-01 rms(prec ) = 0.67601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 2.2030 1.9466 1.0658 1.0658 0.7297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2863.73902719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27701494 PAW double counting = 5809.19035838 -5747.81152981 entropy T*S EENTRO = 0.02508864 eigenvalues EBANDS = -573.55415512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26860190 eV energy without entropy = -90.29369054 energy(sigma->0) = -90.27696478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8956844E-03 (-0.1230865E-02) number of electron 49.9999896 magnetization augmentation part 2.0433404 magnetization Broyden mixing: rms(total) = 0.19173E-01 rms(broyden)= 0.19169E-01 rms(prec ) = 0.42172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.4376 2.4376 1.1465 1.1465 0.9339 0.7297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2869.00723272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43286413 PAW double counting = 5785.75300267 -5724.36021296 entropy T*S EENTRO = 0.02490166 eigenvalues EBANDS = -568.45646861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26949759 eV energy without entropy = -90.29439924 energy(sigma->0) = -90.27779814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3366305E-02 (-0.4761328E-03) number of electron 49.9999896 magnetization augmentation part 2.0473844 magnetization Broyden mixing: rms(total) = 0.11426E-01 rms(broyden)= 0.11421E-01 rms(prec ) = 0.25638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 2.6146 2.4457 1.1598 1.1598 1.0388 0.8959 0.7241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2871.23702904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45225872 PAW double counting = 5747.87814947 -5686.45875987 entropy T*S EENTRO = 0.02497432 eigenvalues EBANDS = -566.27610573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27286389 eV energy without entropy = -90.29783821 energy(sigma->0) = -90.28118866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2715498E-02 (-0.1012248E-03) number of electron 49.9999896 magnetization augmentation part 2.0473105 magnetization Broyden mixing: rms(total) = 0.88353E-02 rms(broyden)= 0.88344E-02 rms(prec ) = 0.18566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 3.3010 2.4800 1.7539 1.1515 1.1515 1.0221 0.8479 0.7503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2872.84457788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49259484 PAW double counting = 5747.76540564 -5686.34339053 entropy T*S EENTRO = 0.02502817 eigenvalues EBANDS = -564.71428788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27557939 eV energy without entropy = -90.30060756 energy(sigma->0) = -90.28392211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.4408241E-02 (-0.2123699E-03) number of electron 49.9999896 magnetization augmentation part 2.0454766 magnetization Broyden mixing: rms(total) = 0.52431E-02 rms(broyden)= 0.52372E-02 rms(prec ) = 0.99958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6159 4.1186 2.5585 2.1507 1.0985 1.0985 0.7513 0.9054 0.9309 0.9309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2874.72022570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52416356 PAW double counting = 5750.14027083 -5688.71745434 entropy T*S EENTRO = 0.02496267 eigenvalues EBANDS = -562.87535289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27998763 eV energy without entropy = -90.30495030 energy(sigma->0) = -90.28830852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2267722E-02 (-0.3408988E-04) number of electron 49.9999896 magnetization augmentation part 2.0456395 magnetization Broyden mixing: rms(total) = 0.35108E-02 rms(broyden)= 0.35098E-02 rms(prec ) = 0.64804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7283 4.9478 2.5951 2.4314 1.1572 1.1572 1.2134 1.2134 0.9951 0.7860 0.7860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2875.02481453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51831409 PAW double counting = 5749.13852862 -5687.71381911 entropy T*S EENTRO = 0.02501115 eigenvalues EBANDS = -562.56912382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28225535 eV energy without entropy = -90.30726650 energy(sigma->0) = -90.29059240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2850504E-02 (-0.1007734E-03) number of electron 49.9999896 magnetization augmentation part 2.0467934 magnetization Broyden mixing: rms(total) = 0.42368E-02 rms(broyden)= 0.42335E-02 rms(prec ) = 0.58777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7969 6.1088 2.8033 2.1568 1.9549 1.0055 1.0055 1.1206 1.1206 0.9395 0.7752 0.7752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2875.19175104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51164199 PAW double counting = 5749.03578151 -5687.61100456 entropy T*S EENTRO = 0.02500296 eigenvalues EBANDS = -562.39842496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28510586 eV energy without entropy = -90.31010882 energy(sigma->0) = -90.29344018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.5271538E-03 (-0.1446549E-04) number of electron 49.9999896 magnetization augmentation part 2.0464787 magnetization Broyden mixing: rms(total) = 0.25270E-02 rms(broyden)= 0.25267E-02 rms(prec ) = 0.35800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7968 6.3328 2.9043 2.4453 1.8787 1.0509 1.0509 1.1831 1.1831 1.0259 0.9309 0.7877 0.7877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2875.17884512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50734966 PAW double counting = 5748.73183524 -5687.30753768 entropy T*S EENTRO = 0.02500000 eigenvalues EBANDS = -562.40708335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28563301 eV energy without entropy = -90.31063301 energy(sigma->0) = -90.29396634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.5783661E-03 (-0.1884733E-04) number of electron 49.9999896 magnetization augmentation part 2.0463368 magnetization Broyden mixing: rms(total) = 0.10073E-02 rms(broyden)= 0.10045E-02 rms(prec ) = 0.15062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8507 6.9262 3.3206 2.5872 1.9346 1.4394 1.0668 1.0668 1.1665 1.1665 0.9528 0.8024 0.8024 0.8269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2875.19303812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50688856 PAW double counting = 5751.50049148 -5690.07588814 entropy T*S EENTRO = 0.02500179 eigenvalues EBANDS = -562.39331518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28621138 eV energy without entropy = -90.31121317 energy(sigma->0) = -90.29454531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2529647E-03 (-0.5226499E-05) number of electron 49.9999896 magnetization augmentation part 2.0460767 magnetization Broyden mixing: rms(total) = 0.15240E-02 rms(broyden)= 0.15235E-02 rms(prec ) = 0.19472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8759 7.3274 3.7813 2.5715 2.3224 1.5297 1.0113 1.0113 1.1024 1.1024 1.0215 1.0215 0.8928 0.7837 0.7837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2875.21882410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50794634 PAW double counting = 5752.32400387 -5690.90008599 entropy T*S EENTRO = 0.02499158 eigenvalues EBANDS = -562.36814427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28646434 eV energy without entropy = -90.31145592 energy(sigma->0) = -90.29479487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.8729036E-04 (-0.7237920E-06) number of electron 49.9999896 magnetization augmentation part 2.0460432 magnetization Broyden mixing: rms(total) = 0.11365E-02 rms(broyden)= 0.11364E-02 rms(prec ) = 0.14511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9347 7.6665 4.2561 2.5932 2.4482 1.8316 1.1511 1.1511 1.1591 1.1591 1.0370 1.0370 1.0684 0.7941 0.7941 0.8741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2875.19545685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50659578 PAW double counting = 5751.50852234 -5690.08438846 entropy T*S EENTRO = 0.02499162 eigenvalues EBANDS = -562.39046431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28655163 eV energy without entropy = -90.31154326 energy(sigma->0) = -90.29488217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.5699828E-04 (-0.5211944E-05) number of electron 49.9999896 magnetization augmentation part 2.0461168 magnetization Broyden mixing: rms(total) = 0.74125E-03 rms(broyden)= 0.73974E-03 rms(prec ) = 0.94314E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8761 7.6568 4.3668 2.5664 2.5664 1.9725 1.1351 1.1351 1.1665 1.1117 1.1117 1.0285 1.0285 0.8596 0.7832 0.7832 0.7452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2875.18913249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50666425 PAW double counting = 5750.56342271 -5689.13919363 entropy T*S EENTRO = 0.02499245 eigenvalues EBANDS = -562.39701016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28660863 eV energy without entropy = -90.31160108 energy(sigma->0) = -90.29493945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8440471E-05 (-0.5231663E-06) number of electron 49.9999896 magnetization augmentation part 2.0461168 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.70849705 -Hartree energ DENC = -2875.19071480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50673060 PAW double counting = 5750.44387143 -5689.01960989 entropy T*S EENTRO = 0.02499416 eigenvalues EBANDS = -562.39553682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28661707 eV energy without entropy = -90.31161123 energy(sigma->0) = -90.29494846 -------------------------------------------------------------------------------------------------------- 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 -79.6846 2 -79.5768 3 -79.6431 4 -79.6568 5 -93.1292 6 -93.0973 7 -92.9587 8 -92.7065 9 -39.6268 10 -39.5941 11 -39.7691 12 -39.7191 13 -39.5862 14 -39.5205 15 -39.7666 16 -39.7314 17 -39.6855 18 -44.0995 E-fermi : -5.7442 XC(G=0): -2.6353 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2268 2.00000 2 -24.0072 2.00000 3 -23.6160 2.00000 4 -23.2982 2.00000 5 -14.1103 2.00000 6 -13.3893 2.00000 7 -12.6086 2.00000 8 -11.7688 2.00000 9 -10.5084 2.00000 10 -9.6160 2.00000 11 -9.4818 2.00000 12 -9.1902 2.00000 13 -8.8986 2.00000 14 -8.7355 2.00000 15 -8.3845 2.00000 16 -8.0437 2.00000 17 -7.9365 2.00000 18 -7.6104 2.00000 19 -7.3973 2.00000 20 -6.9325 2.00000 21 -6.8203 2.00000 22 -6.4119 2.00002 23 -6.3474 2.00017 24 -5.9544 2.05932 25 -5.8903 1.94021 26 -0.0083 0.00000 27 0.0940 0.00000 28 0.4105 0.00000 29 0.6573 0.00000 30 0.6835 0.00000 31 1.2440 0.00000 32 1.4633 0.00000 33 1.5294 0.00000 34 1.5802 0.00000 35 1.7681 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2272 2.00000 2 -24.0078 2.00000 3 -23.6165 2.00000 4 -23.2986 2.00000 5 -14.1105 2.00000 6 -13.3897 2.00000 7 -12.6088 2.00000 8 -11.7693 2.00000 9 -10.5085 2.00000 10 -9.6144 2.00000 11 -9.4817 2.00000 12 -9.1904 2.00000 13 -8.9050 2.00000 14 -8.7366 2.00000 15 -8.3806 2.00000 16 -8.0473 2.00000 17 -7.9369 2.00000 18 -7.6076 2.00000 19 -7.3975 2.00000 20 -6.9357 2.00000 21 -6.8216 2.00000 22 -6.4122 2.00002 23 -6.3482 2.00017 24 -5.9570 2.06115 25 -5.8906 1.94132 26 0.0886 0.00000 27 0.1695 0.00000 28 0.3863 0.00000 29 0.5784 0.00000 30 0.8844 0.00000 31 1.0294 0.00000 32 1.2864 0.00000 33 1.4476 0.00000 34 1.6322 0.00000 35 1.7874 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -90.2866170698 eV energy without entropy= -90.3116112331 energy(sigma->0) = -90.29494846 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.231 2.989 0.004 4.224 2 1.238 2.965 0.006 4.208 3 1.234 2.977 0.004 4.215 4 1.243 2.954 0.010 4.208 5 0.669 0.951 0.310 1.930 6 0.673 0.962 0.310 1.945 7 0.675 0.962 0.306 1.942 8 0.690 0.984 0.202 1.875 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.154 0.001 0.000 0.155 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.151 0.001 0.000 0.152 16 0.153 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.18 15.76 1.15 26.09 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.826 User time (sec): 157.058 System time (sec): 0.768 Elapsed time (sec): 158.031 Maximum memory used (kb): 894176. Average memory used (kb): N/A Minor page faults: 144508 Major page faults: 0 Voluntary context switches: 3026