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 07:22:21 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 0.456 0.267 0.490- 6 1.64 5 1.64 2 0.534 0.495 0.368- 6 1.64 8 1.65 3 0.304 0.352 0.699- 5 1.64 7 1.65 4 0.312 0.618 0.632- 18 0.98 7 1.65 5 0.323 0.239 0.582- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.583 0.351 0.430- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.256 0.505 0.738- 14 1.48 13 1.49 3 1.65 4 1.65 8 0.564 0.657 0.361- 15 1.48 17 1.49 16 1.50 2 1.65 9 0.341 0.107 0.649- 5 1.49 10 0.207 0.240 0.490- 5 1.49 11 0.643 0.270 0.320- 6 1.49 12 0.683 0.376 0.538- 6 1.49 13 0.107 0.508 0.740- 7 1.49 14 0.317 0.537 0.870- 7 1.48 15 0.437 0.724 0.328- 8 1.48 16 0.666 0.685 0.255- 8 1.50 17 0.618 0.708 0.491- 8 1.49 18 0.261 0.634 0.551- 4 0.98 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) 0.455873760 0.267460140 0.489629470 0.533922930 0.495061530 0.368318250 0.303643610 0.352038380 0.699104560 0.311717950 0.617629740 0.632424160 0.323458400 0.238958730 0.582314150 0.583134150 0.351040350 0.429784580 0.255751800 0.504579180 0.738185910 0.564453390 0.657497160 0.361190030 0.341029640 0.107039860 0.648964130 0.206717250 0.239613790 0.489747010 0.642681440 0.269844700 0.320184790 0.682935070 0.375972500 0.537810640 0.106948190 0.507992710 0.739649370 0.316714310 0.537001390 0.869522710 0.436712100 0.723820020 0.327819890 0.665998580 0.684691880 0.254748970 0.617782690 0.708236240 0.490866400 0.260610940 0.634039760 0.550792620 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) 0.45587376 0.26746014 0.48962947 0.53392293 0.49506153 0.36831825 0.30364361 0.35203838 0.69910456 0.31171795 0.61762974 0.63242416 0.32345840 0.23895873 0.58231415 0.58313415 0.35104035 0.42978458 0.25575180 0.50457918 0.73818591 0.56445339 0.65749716 0.36119003 0.34102964 0.10703986 0.64896413 0.20671725 0.23961379 0.48974701 0.64268144 0.26984470 0.32018479 0.68293507 0.37597250 0.53781064 0.10694819 0.50799271 0.73964937 0.31671431 0.53700139 0.86952271 0.43671210 0.72382002 0.32781989 0.66599858 0.68469188 0.25474897 0.61778269 0.70823624 0.49086640 0.26061094 0.63403976 0.55079262 position of ions in cartesian coordinates (Angst): 4.55873760 2.67460140 4.89629470 5.33922930 4.95061530 3.68318250 3.03643610 3.52038380 6.99104560 3.11717950 6.17629740 6.32424160 3.23458400 2.38958730 5.82314150 5.83134150 3.51040350 4.29784580 2.55751800 5.04579180 7.38185910 5.64453390 6.57497160 3.61190030 3.41029640 1.07039860 6.48964130 2.06717250 2.39613790 4.89747010 6.42681440 2.69844700 3.20184790 6.82935070 3.75972500 5.37810640 1.06948190 5.07992710 7.39649370 3.16714310 5.37001390 8.69522710 4.36712100 7.23820020 3.27819890 6.65998580 6.84691880 2.54748970 6.17782690 7.08236240 4.90866400 2.60610940 6.34039760 5.50792620 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3633278E+03 (-0.1432476E+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 = 846.57955888 -Hartree energ DENC = -2641.20387983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78784241 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01079628 eigenvalues EBANDS = -274.57129955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.32783618 eV energy without entropy = 363.31703989 energy(sigma->0) = 363.32423741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3619766E+03 (-0.3507640E+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 = 846.57955888 -Hartree energ DENC = -2641.20387983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78784241 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00505600 eigenvalues EBANDS = -636.54213671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.35125873 eV energy without entropy = 1.34620273 energy(sigma->0) = 1.34957340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9728483E+02 (-0.9695328E+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 = 846.57955888 -Hartree energ DENC = -2641.20387983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78784241 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02277938 eigenvalues EBANDS = -733.84469468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.93357585 eV energy without entropy = -95.95635523 energy(sigma->0) = -95.94116898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4364560E+01 (-0.4353036E+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 = 846.57955888 -Hartree energ DENC = -2641.20387983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78784241 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02619491 eigenvalues EBANDS = -738.21266976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29813541 eV energy without entropy = -100.32433032 energy(sigma->0) = -100.30686705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8610107E-01 (-0.8606654E-01) number of electron 50.0000005 magnetization augmentation part 2.6719511 magnetization Broyden mixing: rms(total) = 0.22252E+01 rms(broyden)= 0.22242E+01 rms(prec ) = 0.27372E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2641.20387983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78784241 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02594981 eigenvalues EBANDS = -738.29852573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38423648 eV energy without entropy = -100.41018629 energy(sigma->0) = -100.39288641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) : 0.8656215E+01 (-0.3119135E+01) number of electron 50.0000007 magnetization augmentation part 2.1086251 magnetization Broyden mixing: rms(total) = 0.11706E+01 rms(broyden)= 0.11702E+01 rms(prec ) = 0.13057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2744.69617778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.55988561 PAW double counting = 3109.36675831 -3047.78415945 entropy T*S EENTRO = 0.02461351 eigenvalues EBANDS = -631.41365171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72802144 eV energy without entropy = -91.75263495 energy(sigma->0) = -91.73622594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8476347E+00 (-0.1791468E+00) number of electron 50.0000008 magnetization augmentation part 2.0235075 magnetization Broyden mixing: rms(total) = 0.48440E+00 rms(broyden)= 0.48433E+00 rms(prec ) = 0.59267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2632 1.1308 1.3957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2771.12305668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66116485 PAW double counting = 4736.88156288 -4675.40961890 entropy T*S EENTRO = 0.02427663 eigenvalues EBANDS = -606.12942560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88038674 eV energy without entropy = -90.90466338 energy(sigma->0) = -90.88847895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3949510E+00 (-0.5692404E-01) number of electron 50.0000007 magnetization augmentation part 2.0454237 magnetization Broyden mixing: rms(total) = 0.16811E+00 rms(broyden)= 0.16809E+00 rms(prec ) = 0.23113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.1913 1.1024 1.1024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2786.59798655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92761138 PAW double counting = 5461.17269435 -5399.70678730 entropy T*S EENTRO = 0.02404995 eigenvalues EBANDS = -591.51972764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48543573 eV energy without entropy = -90.50948569 energy(sigma->0) = -90.49345238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9116247E-01 (-0.1306576E-01) number of electron 50.0000007 magnetization augmentation part 2.0490820 magnetization Broyden mixing: rms(total) = 0.43792E-01 rms(broyden)= 0.43771E-01 rms(prec ) = 0.89028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 2.3847 1.1087 1.1087 1.4649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2802.65755712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95340049 PAW double counting = 5762.47795774 -5701.06613665 entropy T*S EENTRO = 0.02346039 eigenvalues EBANDS = -576.34010819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39427326 eV energy without entropy = -90.41773365 energy(sigma->0) = -90.40209339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6903458E-02 (-0.4852942E-02) number of electron 50.0000007 magnetization augmentation part 2.0386806 magnetization Broyden mixing: rms(total) = 0.33812E-01 rms(broyden)= 0.33798E-01 rms(prec ) = 0.58625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 2.1772 2.1772 0.9219 1.1262 1.1262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2811.21540875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31978617 PAW double counting = 5801.43732260 -5740.04024717 entropy T*S EENTRO = 0.02276199 eigenvalues EBANDS = -568.12629471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38736980 eV energy without entropy = -90.41013179 energy(sigma->0) = -90.39495713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4436910E-02 (-0.8913647E-03) number of electron 50.0000007 magnetization augmentation part 2.0427902 magnetization Broyden mixing: rms(total) = 0.11909E-01 rms(broyden)= 0.11902E-01 rms(prec ) = 0.33709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 2.6431 2.1343 1.0523 1.0523 1.1436 1.1436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2812.13274801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25550081 PAW double counting = 5744.30973729 -5682.87677354 entropy T*S EENTRO = 0.02295796 eigenvalues EBANDS = -567.18519129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39180671 eV energy without entropy = -90.41476467 energy(sigma->0) = -90.39945937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2961919E-02 (-0.5064215E-03) number of electron 50.0000007 magnetization augmentation part 2.0438396 magnetization Broyden mixing: rms(total) = 0.11897E-01 rms(broyden)= 0.11893E-01 rms(prec ) = 0.23627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5769 2.7617 2.7617 1.1966 1.1966 0.9712 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2815.09663584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35369369 PAW double counting = 5750.07826034 -5688.63815683 entropy T*S EENTRO = 0.02269121 eigenvalues EBANDS = -564.32933129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39476863 eV energy without entropy = -90.41745985 energy(sigma->0) = -90.40233237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.4275252E-02 (-0.1901954E-03) number of electron 50.0000007 magnetization augmentation part 2.0435147 magnetization Broyden mixing: rms(total) = 0.88609E-02 rms(broyden)= 0.88587E-02 rms(prec ) = 0.14891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6564 3.4473 2.2837 2.2837 0.9304 1.0993 1.0993 1.0536 1.0536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2816.38306204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34446571 PAW double counting = 5729.88763032 -5668.43849505 entropy T*S EENTRO = 0.02223454 eigenvalues EBANDS = -563.04652744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39904388 eV energy without entropy = -90.42127843 energy(sigma->0) = -90.40645540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2934945E-02 (-0.1047008E-03) number of electron 50.0000007 magnetization augmentation part 2.0420802 magnetization Broyden mixing: rms(total) = 0.56518E-02 rms(broyden)= 0.56503E-02 rms(prec ) = 0.89705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7347 4.3382 2.4569 2.4569 1.1715 1.1715 1.0791 0.9090 1.0145 1.0145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2817.64432482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38861211 PAW double counting = 5746.27886670 -5684.83110063 entropy T*S EENTRO = 0.02210528 eigenvalues EBANDS = -561.83084755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40197883 eV energy without entropy = -90.42408411 energy(sigma->0) = -90.40934726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2285258E-02 (-0.4235638E-04) number of electron 50.0000007 magnetization augmentation part 2.0418386 magnetization Broyden mixing: rms(total) = 0.26134E-02 rms(broyden)= 0.26118E-02 rms(prec ) = 0.47362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 5.6918 2.7070 2.2314 1.7963 1.0582 1.0582 1.1316 1.1316 0.9356 0.9731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2818.01133870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38964607 PAW double counting = 5742.69538035 -5681.24854902 entropy T*S EENTRO = 0.02211706 eigenvalues EBANDS = -561.46622992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40426409 eV energy without entropy = -90.42638115 energy(sigma->0) = -90.41163644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1395496E-02 (-0.2398267E-04) number of electron 50.0000007 magnetization augmentation part 2.0427228 magnetization Broyden mixing: rms(total) = 0.21386E-02 rms(broyden)= 0.21374E-02 rms(prec ) = 0.33013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8929 5.8141 2.9458 2.5885 1.5900 1.5900 1.0766 1.0766 1.1445 1.1445 0.9256 0.9256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2817.95680104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37768137 PAW double counting = 5739.73946226 -5678.29095616 entropy T*S EENTRO = 0.02211945 eigenvalues EBANDS = -561.51187554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40565958 eV energy without entropy = -90.42777904 energy(sigma->0) = -90.41303274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.8078171E-03 (-0.1219048E-04) number of electron 50.0000007 magnetization augmentation part 2.0424395 magnetization Broyden mixing: rms(total) = 0.96781E-03 rms(broyden)= 0.96687E-03 rms(prec ) = 0.14888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9262 6.3351 3.1609 2.4734 2.0349 1.8711 1.0699 1.0699 1.1433 1.1433 1.0356 0.8885 0.8885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2818.03001791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37925123 PAW double counting = 5742.65847399 -5681.21099913 entropy T*S EENTRO = 0.02205644 eigenvalues EBANDS = -561.43994209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40646740 eV energy without entropy = -90.42852384 energy(sigma->0) = -90.41381955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2929040E-03 (-0.4997255E-05) number of electron 50.0000007 magnetization augmentation part 2.0423482 magnetization Broyden mixing: rms(total) = 0.10247E-02 rms(broyden)= 0.10243E-02 rms(prec ) = 0.13364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9577 7.0580 3.7879 2.5817 2.1619 1.4670 1.0785 1.0785 1.1382 1.1382 0.9406 0.9406 1.0395 1.0395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2817.98587419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37605212 PAW double counting = 5742.29833133 -5680.85086352 entropy T*S EENTRO = 0.02202307 eigenvalues EBANDS = -561.48113920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40676031 eV energy without entropy = -90.42878338 energy(sigma->0) = -90.41410133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.5616338E-04 (-0.6898091E-06) number of electron 50.0000007 magnetization augmentation part 2.0424032 magnetization Broyden mixing: rms(total) = 0.50173E-03 rms(broyden)= 0.50161E-03 rms(prec ) = 0.70053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9756 7.2194 4.0191 2.5326 2.3005 1.4305 1.4305 1.0798 1.0798 1.4249 1.1366 1.1366 1.0410 0.9133 0.9133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2817.97366919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37530697 PAW double counting = 5742.03610414 -5680.58847633 entropy T*S EENTRO = 0.02203569 eigenvalues EBANDS = -561.49282783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40681647 eV energy without entropy = -90.42885216 energy(sigma->0) = -90.41416170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.7630644E-04 (-0.2334052E-05) number of electron 50.0000007 magnetization augmentation part 2.0425994 magnetization Broyden mixing: rms(total) = 0.61097E-03 rms(broyden)= 0.61029E-03 rms(prec ) = 0.79039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0153 7.6408 4.5869 2.7833 2.4544 1.9697 1.1145 1.1145 1.2206 1.2206 1.1243 1.1243 1.0289 1.0289 0.9093 0.9093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2817.94949496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37413474 PAW double counting = 5741.49775925 -5680.04987864 entropy T*S EENTRO = 0.02206004 eigenvalues EBANDS = -561.51618327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40689278 eV energy without entropy = -90.42895282 energy(sigma->0) = -90.41424612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2856598E-04 (-0.4433445E-06) number of electron 50.0000007 magnetization augmentation part 2.0425319 magnetization Broyden mixing: rms(total) = 0.33359E-03 rms(broyden)= 0.33354E-03 rms(prec ) = 0.42456E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9636 7.7464 4.6767 2.8301 2.3987 2.0834 1.4496 1.0557 1.0557 1.0044 1.0044 1.1560 1.1560 0.9985 0.9985 0.9019 0.9019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2817.96175675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37511650 PAW double counting = 5741.97415251 -5680.52655144 entropy T*S EENTRO = 0.02204547 eigenvalues EBANDS = -561.50463770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40692134 eV energy without entropy = -90.42896681 energy(sigma->0) = -90.41426983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.5375748E-05 (-0.2111313E-06) number of electron 50.0000007 magnetization augmentation part 2.0425319 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.57955888 -Hartree energ DENC = -2817.96193638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37513266 PAW double counting = 5741.98006429 -5680.53246163 entropy T*S EENTRO = 0.02203819 eigenvalues EBANDS = -561.50447393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40692672 eV energy without entropy = -90.42896491 energy(sigma->0) = -90.41427278 -------------------------------------------------------------------------------------------------------- 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 -79.6737 2 -79.5940 3 -79.6224 4 -79.6968 5 -93.0907 6 -93.0675 7 -92.9535 8 -92.7014 9 -39.6215 10 -39.6050 11 -39.5739 12 -39.6003 13 -39.5649 14 -39.6097 15 -39.8012 16 -39.6122 17 -39.6268 18 -43.9726 E-fermi : -5.7567 XC(G=0): -2.6703 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2265 2.00000 2 -23.9703 2.00000 3 -23.6176 2.00000 4 -23.3057 2.00000 5 -14.0900 2.00000 6 -13.3442 2.00000 7 -12.5578 2.00000 8 -11.6008 2.00000 9 -10.4653 2.00000 10 -9.8146 2.00000 11 -9.4359 2.00000 12 -9.1287 2.00000 13 -8.9937 2.00000 14 -8.7283 2.00000 15 -8.2907 2.00000 16 -8.0762 2.00000 17 -7.8713 2.00000 18 -7.6422 2.00000 19 -7.2436 2.00000 20 -6.7817 2.00000 21 -6.7181 2.00000 22 -6.4432 2.00001 23 -6.4039 2.00005 24 -6.0815 2.04390 25 -5.9062 1.95082 26 -0.1300 0.00000 27 0.1714 0.00000 28 0.6053 0.00000 29 0.6629 0.00000 30 0.6866 0.00000 31 1.1085 0.00000 32 1.4983 0.00000 33 1.5534 0.00000 34 1.6533 0.00000 35 1.6786 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2269 2.00000 2 -23.9709 2.00000 3 -23.6181 2.00000 4 -23.3062 2.00000 5 -14.0903 2.00000 6 -13.3445 2.00000 7 -12.5582 2.00000 8 -11.6015 2.00000 9 -10.4642 2.00000 10 -9.8157 2.00000 11 -9.4378 2.00000 12 -9.1281 2.00000 13 -8.9935 2.00000 14 -8.7292 2.00000 15 -8.2914 2.00000 16 -8.0764 2.00000 17 -7.8720 2.00000 18 -7.6424 2.00000 19 -7.2450 2.00000 20 -6.7832 2.00000 21 -6.7188 2.00000 22 -6.4456 2.00001 23 -6.4050 2.00005 24 -6.0759 2.04651 25 -5.9128 1.96995 26 -0.0116 0.00000 27 0.2576 0.00000 28 0.5249 0.00000 29 0.6199 0.00000 30 0.7452 0.00000 31 0.9573 0.00000 32 1.2258 0.00000 33 1.4857 0.00000 34 1.6895 0.00000 35 1.7773 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.340E+02 0.151E+03 0.555E+02 0.346E+02 -.162E+03 -.621E+02 -.533E+00 0.113E+02 0.659E+01 0.100E-03 -.275E-03 0.112E-03 -.151E+02 -.424E+02 0.126E+03 -.533E+00 0.391E+02 -.137E+03 0.157E+02 0.331E+01 0.109E+02 0.409E-03 0.293E-03 0.317E-03 0.462E+02 0.824E+02 -.152E+03 -.406E+02 -.895E+02 0.168E+03 -.555E+01 0.707E+01 -.158E+02 -.299E-03 -.813E-04 0.532E-03 -.602E+01 -.177E+03 -.179E+02 0.379E+02 0.193E+03 0.306E+02 -.319E+02 -.159E+02 -.132E+02 0.622E-05 0.632E-03 0.220E-03 0.930E+02 0.145E+03 0.436E+01 -.956E+02 -.148E+03 -.492E+01 0.266E+01 0.253E+01 0.433E+00 -.318E-03 0.282E-03 0.728E-03 -.154E+03 0.657E+02 0.300E+02 0.158E+03 -.664E+02 -.300E+02 -.405E+01 0.757E+00 -.233E-02 0.489E-03 -.489E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4069267170 eV energy without entropy= -90.4289649107 energy(sigma->0) = -90.41427278 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.983 0.004 4.219 2 1.235 2.971 0.005 4.210 3 1.236 2.976 0.005 4.217 4 1.245 2.945 0.010 4.201 5 0.670 0.956 0.310 1.936 6 0.668 0.958 0.311 1.937 7 0.675 0.966 0.304 1.945 8 0.688 0.979 0.201 1.868 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.153 0.001 0.000 0.153 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 159.461 User time (sec): 158.593 System time (sec): 0.868 Elapsed time (sec): 159.588 Maximum memory used (kb): 892580. Average memory used (kb): N/A Minor page faults: 167425 Major page faults: 0 Voluntary context switches: 2690