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 10:10:44 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.211 0.495- 5 1.64 6 1.65 2 0.571 0.449 0.414- 6 1.64 8 1.64 3 0.323 0.353 0.670- 7 1.64 5 1.65 4 0.373 0.584 0.539- 7 1.64 8 1.65 5 0.333 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.607 0.293 0.448- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.300 0.515 0.669- 13 1.49 14 1.49 3 1.64 4 1.64 8 0.513 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.334 0.101 0.678- 5 1.48 10 0.219 0.207 0.487- 5 1.49 11 0.658 0.229 0.324- 6 1.48 12 0.708 0.289 0.558- 6 1.49 13 0.155 0.546 0.660- 7 1.49 14 0.361 0.569 0.794- 7 1.49 15 0.313 0.919 0.439- 18 0.75 16 0.480 0.668 0.326- 8 1.48 17 0.614 0.670 0.534- 8 1.49 18 0.275 0.859 0.462- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472319050 0.210534930 0.495443110 0.571295070 0.448794000 0.413506010 0.322876080 0.353087080 0.670170750 0.373014320 0.583732880 0.538545740 0.333490490 0.214226250 0.582450860 0.606930140 0.292565100 0.447768610 0.300432410 0.515406710 0.669360470 0.512533370 0.596982660 0.452182150 0.334000870 0.100762260 0.678083180 0.219304430 0.206969770 0.487492310 0.657813130 0.229083210 0.323655980 0.707502060 0.288589280 0.557724990 0.155212340 0.546306240 0.660376770 0.361375560 0.569440980 0.793895110 0.312759000 0.919483210 0.438832200 0.480257940 0.668170830 0.325974000 0.613988740 0.669816550 0.533602940 0.274981230 0.858565930 0.461992470 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) 0.47231905 0.21053493 0.49544311 0.57129507 0.44879400 0.41350601 0.32287608 0.35308708 0.67017075 0.37301432 0.58373288 0.53854574 0.33349049 0.21422625 0.58245086 0.60693014 0.29256510 0.44776861 0.30043241 0.51540671 0.66936047 0.51253337 0.59698266 0.45218215 0.33400087 0.10076226 0.67808318 0.21930443 0.20696977 0.48749231 0.65781313 0.22908321 0.32365598 0.70750206 0.28858928 0.55772499 0.15521234 0.54630624 0.66037677 0.36137556 0.56944098 0.79389511 0.31275900 0.91948321 0.43883220 0.48025794 0.66817083 0.32597400 0.61398874 0.66981655 0.53360294 0.27498123 0.85856593 0.46199247 position of ions in cartesian coordinates (Angst): 4.72319050 2.10534930 4.95443110 5.71295070 4.48794000 4.13506010 3.22876080 3.53087080 6.70170750 3.73014320 5.83732880 5.38545740 3.33490490 2.14226250 5.82450860 6.06930140 2.92565100 4.47768610 3.00432410 5.15406710 6.69360470 5.12533370 5.96982660 4.52182150 3.34000870 1.00762260 6.78083180 2.19304430 2.06969770 4.87492310 6.57813130 2.29083210 3.23655980 7.07502060 2.88589280 5.57724990 1.55212340 5.46306240 6.60376770 3.61375560 5.69440980 7.93895110 3.12759000 9.19483210 4.38832200 4.80257940 6.68170830 3.25974000 6.13988740 6.69816550 5.33602940 2.74981230 8.58565930 4.61992470 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 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) : 0.3742479E+03 (-0.1428245E+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 = 1070.69629967 -Hartree energ DENC = -2861.72321207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06032048 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02025034 eigenvalues EBANDS = -267.53053068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.24794572 eV energy without entropy = 374.22769538 energy(sigma->0) = 374.24119561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3709148E+03 (-0.3582295E+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 = 1070.69629967 -Hartree energ DENC = -2861.72321207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06032048 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147539 eigenvalues EBANDS = -638.42658836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.33311310 eV energy without entropy = 3.33163771 energy(sigma->0) = 3.33262130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1000993E+03 (-0.9977593E+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 = 1070.69629967 -Hartree energ DENC = -2861.72321207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06032048 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01403960 eigenvalues EBANDS = -738.53843388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.76616821 eV energy without entropy = -96.78020781 energy(sigma->0) = -96.77084808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4529056E+01 (-0.4518317E+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 = 1070.69629967 -Hartree energ DENC = -2861.72321207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06032048 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01709576 eigenvalues EBANDS = -743.07054641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29522458 eV energy without entropy = -101.31232034 energy(sigma->0) = -101.30092317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8914450E-01 (-0.8910363E-01) number of electron 50.0000013 magnetization augmentation part 2.7054069 magnetization Broyden mixing: rms(total) = 0.22748E+01 rms(broyden)= 0.22739E+01 rms(prec ) = 0.27783E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -2861.72321207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06032048 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01678631 eigenvalues EBANDS = -743.15938146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.38436908 eV energy without entropy = -101.40115539 energy(sigma->0) = -101.38996451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8700919E+01 (-0.3103509E+01) number of electron 50.0000011 magnetization augmentation part 2.1369213 magnetization Broyden mixing: rms(total) = 0.11918E+01 rms(broyden)= 0.11914E+01 rms(prec ) = 0.13241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 1.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -2963.98795030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91283904 PAW double counting = 3162.15893202 -3100.56007594 entropy T*S EENTRO = 0.01768013 eigenvalues EBANDS = -637.55632586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68345004 eV energy without entropy = -92.70113017 energy(sigma->0) = -92.68934342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8716505E+00 (-0.1720002E+00) number of electron 50.0000011 magnetization augmentation part 2.0505280 magnetization Broyden mixing: rms(total) = 0.47956E+00 rms(broyden)= 0.47949E+00 rms(prec ) = 0.58307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 1.1147 1.4393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -2990.51219364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10642793 PAW double counting = 4887.39984749 -4825.93075098 entropy T*S EENTRO = 0.01546866 eigenvalues EBANDS = -612.22204984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81179951 eV energy without entropy = -91.82726817 energy(sigma->0) = -91.81695573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3759097E+00 (-0.5412563E-01) number of electron 50.0000011 magnetization augmentation part 2.0689614 magnetization Broyden mixing: rms(total) = 0.16265E+00 rms(broyden)= 0.16264E+00 rms(prec ) = 0.22149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1934 1.1126 1.1126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3006.11114591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41215327 PAW double counting = 5660.48031724 -5599.02518100 entropy T*S EENTRO = 0.01407859 eigenvalues EBANDS = -597.53756288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43588981 eV energy without entropy = -91.44996841 energy(sigma->0) = -91.44058268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8150763E-01 (-0.1319846E-01) number of electron 50.0000011 magnetization augmentation part 2.0714682 magnetization Broyden mixing: rms(total) = 0.42131E-01 rms(broyden)= 0.42111E-01 rms(prec ) = 0.84904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5786 2.4392 1.0985 1.0985 1.6783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3021.82099121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41630262 PAW double counting = 5961.15385631 -5899.75195109 entropy T*S EENTRO = 0.01407213 eigenvalues EBANDS = -582.69712180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35438218 eV energy without entropy = -91.36845431 energy(sigma->0) = -91.35907289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8244235E-02 (-0.4539036E-02) number of electron 50.0000011 magnetization augmentation part 2.0605708 magnetization Broyden mixing: rms(total) = 0.30505E-01 rms(broyden)= 0.30493E-01 rms(prec ) = 0.53131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6513 2.4905 2.4905 0.9495 1.1631 1.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3031.73415704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80738537 PAW double counting = 5974.81571412 -5913.42927384 entropy T*S EENTRO = 0.01443096 eigenvalues EBANDS = -573.15168839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34613794 eV energy without entropy = -91.36056891 energy(sigma->0) = -91.35094827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4745379E-02 (-0.1382311E-02) number of electron 50.0000011 magnetization augmentation part 2.0684127 magnetization Broyden mixing: rms(total) = 0.14741E-01 rms(broyden)= 0.14732E-01 rms(prec ) = 0.29836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6719 2.8341 1.9795 1.9795 0.9389 1.1497 1.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3032.83330765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70690699 PAW double counting = 5892.60013213 -5831.16489957 entropy T*S EENTRO = 0.01435752 eigenvalues EBANDS = -572.00552362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35088332 eV energy without entropy = -91.36524085 energy(sigma->0) = -91.35566916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2957446E-02 (-0.2857747E-03) number of electron 50.0000011 magnetization augmentation part 2.0686893 magnetization Broyden mixing: rms(total) = 0.11533E-01 rms(broyden)= 0.11533E-01 rms(prec ) = 0.19410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8179 3.7696 2.5352 2.1148 1.1615 1.1615 0.9415 1.0413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3035.87140127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80912923 PAW double counting = 5911.38750268 -5849.95009933 entropy T*S EENTRO = 0.01434678 eigenvalues EBANDS = -569.07476972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35384077 eV energy without entropy = -91.36818755 energy(sigma->0) = -91.35862303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3860727E-02 (-0.2595596E-03) number of electron 50.0000011 magnetization augmentation part 2.0647618 magnetization Broyden mixing: rms(total) = 0.53399E-02 rms(broyden)= 0.53339E-02 rms(prec ) = 0.91677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9118 4.6879 2.5685 2.2085 1.5965 1.1416 1.1416 0.9750 0.9750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3037.76183173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84017889 PAW double counting = 5917.67878072 -5856.24592361 entropy T*S EENTRO = 0.01441087 eigenvalues EBANDS = -567.21476752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35770150 eV energy without entropy = -91.37211237 energy(sigma->0) = -91.36250512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3188188E-02 (-0.6070678E-04) number of electron 50.0000011 magnetization augmentation part 2.0658380 magnetization Broyden mixing: rms(total) = 0.24483E-02 rms(broyden)= 0.24470E-02 rms(prec ) = 0.44922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9975 5.8403 2.7407 2.3577 1.7272 0.9363 1.0727 1.0727 1.1148 1.1148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3038.02771411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82912865 PAW double counting = 5917.16359230 -5855.72845193 entropy T*S EENTRO = 0.01440845 eigenvalues EBANDS = -566.94330391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36088968 eV energy without entropy = -91.37529813 energy(sigma->0) = -91.36569250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1587255E-02 (-0.1325370E-04) number of electron 50.0000011 magnetization augmentation part 2.0657261 magnetization Broyden mixing: rms(total) = 0.17791E-02 rms(broyden)= 0.17789E-02 rms(prec ) = 0.29588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0375 6.3867 2.8317 2.2372 2.2372 1.1461 1.1461 1.2271 1.2271 0.9517 0.9839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3038.19105352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83134214 PAW double counting = 5917.27566392 -5855.84203954 entropy T*S EENTRO = 0.01440538 eigenvalues EBANDS = -566.78224619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36247694 eV energy without entropy = -91.37688232 energy(sigma->0) = -91.36727873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1113713E-02 (-0.1731200E-04) number of electron 50.0000011 magnetization augmentation part 2.0663535 magnetization Broyden mixing: rms(total) = 0.14492E-02 rms(broyden)= 0.14482E-02 rms(prec ) = 0.19996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0374 6.9107 3.2836 2.5424 2.0323 1.3752 0.9371 0.9371 1.1442 1.1442 1.0523 1.0523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3038.06401676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82089742 PAW double counting = 5912.42771231 -5850.99208598 entropy T*S EENTRO = 0.01439256 eigenvalues EBANDS = -566.90194106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36359065 eV energy without entropy = -91.37798321 energy(sigma->0) = -91.36838817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1864375E-03 (-0.1308747E-05) number of electron 50.0000011 magnetization augmentation part 2.0662891 magnetization Broyden mixing: rms(total) = 0.10724E-02 rms(broyden)= 0.10724E-02 rms(prec ) = 0.14303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0945 7.2235 3.6049 2.5852 2.2681 1.7872 1.2674 1.2674 1.1434 1.1434 0.9651 0.9651 0.9137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3038.09890432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82291217 PAW double counting = 5914.03058769 -5852.59550324 entropy T*S EENTRO = 0.01439775 eigenvalues EBANDS = -566.86871801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36377709 eV energy without entropy = -91.37817484 energy(sigma->0) = -91.36857634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.2376181E-03 (-0.6264844E-05) number of electron 50.0000011 magnetization augmentation part 2.0659747 magnetization Broyden mixing: rms(total) = 0.86803E-03 rms(broyden)= 0.86713E-03 rms(prec ) = 0.11312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0644 7.4486 4.2053 2.5350 2.5350 1.8019 1.1411 1.1411 1.0621 1.0621 0.9403 0.9403 1.0122 1.0122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3038.08463247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82298386 PAW double counting = 5914.45635282 -5853.02146947 entropy T*S EENTRO = 0.01440667 eigenvalues EBANDS = -566.88310699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36401471 eV energy without entropy = -91.37842138 energy(sigma->0) = -91.36881693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1981256E-04 (-0.5522451E-06) number of electron 50.0000011 magnetization augmentation part 2.0660178 magnetization Broyden mixing: rms(total) = 0.43348E-03 rms(broyden)= 0.43342E-03 rms(prec ) = 0.56811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0466 7.6491 4.3427 2.6792 2.4609 1.8857 1.0889 1.0889 1.1547 1.1547 1.0748 1.0748 1.0129 1.0129 0.9721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3038.07238761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82229445 PAW double counting = 5914.26355052 -5852.82853575 entropy T*S EENTRO = 0.01440150 eigenvalues EBANDS = -566.89480849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36403452 eV energy without entropy = -91.37843602 energy(sigma->0) = -91.36883502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.2940401E-04 (-0.1103733E-05) number of electron 50.0000011 magnetization augmentation part 2.0659444 magnetization Broyden mixing: rms(total) = 0.29141E-03 rms(broyden)= 0.29085E-03 rms(prec ) = 0.38406E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0537 7.8276 4.6780 2.6220 2.6220 1.8753 1.8753 1.0046 1.0046 1.1445 1.1445 1.1091 1.1091 0.9413 0.9413 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3038.08460205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82313429 PAW double counting = 5914.72406184 -5853.28926962 entropy T*S EENTRO = 0.01439900 eigenvalues EBANDS = -566.88323825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36406392 eV energy without entropy = -91.37846292 energy(sigma->0) = -91.36886359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.1804290E-04 (-0.3678498E-06) number of electron 50.0000011 magnetization augmentation part 2.0659733 magnetization Broyden mixing: rms(total) = 0.36831E-03 rms(broyden)= 0.36825E-03 rms(prec ) = 0.46621E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0473 7.9549 4.9750 3.0007 2.6258 2.0789 1.9424 1.0016 1.0016 1.1510 1.1510 1.1040 1.1040 0.9358 0.9358 0.8969 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3038.08028207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82283861 PAW double counting = 5914.64661589 -5853.21181637 entropy T*S EENTRO = 0.01439815 eigenvalues EBANDS = -566.88728705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36408197 eV energy without entropy = -91.37848012 energy(sigma->0) = -91.36888135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.2323070E-05 (-0.6418921E-07) number of electron 50.0000011 magnetization augmentation part 2.0659733 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.69629967 -Hartree energ DENC = -3038.07895217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82279435 PAW double counting = 5914.65445183 -5853.21962087 entropy T*S EENTRO = 0.01439956 eigenvalues EBANDS = -566.88860787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36408429 eV energy without entropy = -91.37848385 energy(sigma->0) = -91.36888414 -------------------------------------------------------------------------------------------------------- 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 -79.7009 2 -79.7400 3 -79.7348 4 -79.7153 5 -93.1347 6 -93.1608 7 -93.1450 8 -93.1564 9 -39.6783 10 -39.6583 11 -39.6978 12 -39.6486 13 -39.6909 14 -39.6674 15 -40.3883 16 -39.6821 17 -39.6625 18 -40.3883 E-fermi : -5.7038 XC(G=0): -2.6034 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3274 2.00000 2 -23.8106 2.00000 3 -23.7897 2.00000 4 -23.2500 2.00000 5 -14.3271 2.00000 6 -13.1221 2.00000 7 -13.0471 2.00000 8 -11.0974 2.00000 9 -10.2652 2.00000 10 -9.6346 2.00000 11 -9.3254 2.00000 12 -9.2046 2.00000 13 -9.1048 2.00000 14 -9.0801 2.00000 15 -8.7807 2.00000 16 -8.5670 2.00000 17 -8.1726 2.00000 18 -7.6526 2.00000 19 -7.5594 2.00000 20 -7.1979 2.00000 21 -7.0307 2.00000 22 -6.8551 2.00000 23 -6.1974 2.00267 24 -6.1647 2.00531 25 -5.8659 1.98526 26 0.1564 0.00000 27 0.3936 0.00000 28 0.5302 0.00000 29 0.5784 0.00000 30 0.7634 0.00000 31 1.3014 0.00000 32 1.4201 0.00000 33 1.4890 0.00000 34 1.5877 0.00000 35 1.7875 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3279 2.00000 2 -23.8110 2.00000 3 -23.7901 2.00000 4 -23.2506 2.00000 5 -14.3273 2.00000 6 -13.1223 2.00000 7 -13.0476 2.00000 8 -11.0979 2.00000 9 -10.2635 2.00000 10 -9.6368 2.00000 11 -9.3250 2.00000 12 -9.2060 2.00000 13 -9.1053 2.00000 14 -9.0805 2.00000 15 -8.7809 2.00000 16 -8.5674 2.00000 17 -8.1734 2.00000 18 -7.6530 2.00000 19 -7.5605 2.00000 20 -7.1993 2.00000 21 -7.0313 2.00000 22 -6.8560 2.00000 23 -6.1951 2.00281 24 -6.1649 2.00529 25 -5.8728 2.00132 26 0.2930 0.00000 27 0.3421 0.00000 28 0.5499 0.00000 29 0.6969 0.00000 30 0.7502 0.00000 31 0.9443 0.00000 32 1.4118 0.00000 33 1.5791 0.00000 34 1.6760 0.00000 35 1.7149 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3640842907 eV energy without entropy= -91.3784838523 energy(sigma->0) = -91.36888414 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.976 0.005 4.216 2 1.234 2.981 0.004 4.219 3 1.236 2.976 0.005 4.217 4 1.236 2.973 0.005 4.214 5 0.673 0.957 0.308 1.938 6 0.671 0.954 0.307 1.932 7 0.673 0.958 0.308 1.939 8 0.672 0.955 0.306 1.933 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.74 1.25 26.15 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 156.392 User time (sec): 155.576 System time (sec): 0.816 Elapsed time (sec): 156.561 Maximum memory used (kb): 888264. Average memory used (kb): N/A Minor page faults: 173947 Major page faults: 0 Voluntary context switches: 2426