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 03:26:08 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 0.217 0.495- 5 1.64 6 1.64 2 0.566 0.453 0.400- 6 1.64 8 1.65 3 0.325 0.350 0.678- 7 1.64 5 1.65 4 0.374 0.580 0.542- 8 1.63 7 1.66 5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.509 0.598 0.452- 16 1.49 17 1.49 4 1.63 2 1.65 9 0.337 0.097 0.673- 5 1.48 10 0.218 0.213 0.490- 5 1.49 11 0.660 0.229 0.326- 6 1.48 12 0.704 0.304 0.556- 6 1.49 13 0.153 0.541 0.657- 7 1.49 14 0.355 0.570 0.798- 7 1.49 15 0.320 0.897 0.422- 18 0.73 16 0.473 0.678 0.332- 8 1.49 17 0.614 0.664 0.534- 8 1.49 18 0.294 0.855 0.476- 15 0.73 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) 0.471854870 0.216753630 0.494545070 0.566432460 0.452835610 0.399921760 0.324956210 0.350483020 0.677959640 0.373891280 0.579919380 0.541875090 0.334001620 0.215592540 0.583430970 0.604619380 0.299141410 0.444417950 0.298503430 0.512433330 0.672868640 0.508584870 0.597977240 0.452259320 0.336747150 0.096976770 0.672615680 0.218227210 0.212618460 0.489684600 0.659549660 0.229235410 0.325650970 0.703599210 0.303801500 0.555741890 0.153382350 0.540563500 0.657231570 0.354605810 0.569893570 0.797903260 0.320123290 0.896714770 0.422398580 0.473361470 0.677957690 0.331711570 0.613591320 0.664374490 0.534484250 0.294054550 0.855245620 0.476357010 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) 0.47185487 0.21675363 0.49454507 0.56643246 0.45283561 0.39992176 0.32495621 0.35048302 0.67795964 0.37389128 0.57991938 0.54187509 0.33400162 0.21559254 0.58343097 0.60461938 0.29914141 0.44441795 0.29850343 0.51243333 0.67286864 0.50858487 0.59797724 0.45225932 0.33674715 0.09697677 0.67261568 0.21822721 0.21261846 0.48968460 0.65954966 0.22923541 0.32565097 0.70359921 0.30380150 0.55574189 0.15338235 0.54056350 0.65723157 0.35460581 0.56989357 0.79790326 0.32012329 0.89671477 0.42239858 0.47336147 0.67795769 0.33171157 0.61359132 0.66437449 0.53448425 0.29405455 0.85524562 0.47635701 position of ions in cartesian coordinates (Angst): 4.71854870 2.16753630 4.94545070 5.66432460 4.52835610 3.99921760 3.24956210 3.50483020 6.77959640 3.73891280 5.79919380 5.41875090 3.34001620 2.15592540 5.83430970 6.04619380 2.99141410 4.44417950 2.98503430 5.12433330 6.72868640 5.08584870 5.97977240 4.52259320 3.36747150 0.96976770 6.72615680 2.18227210 2.12618460 4.89684600 6.59549660 2.29235410 3.25650970 7.03599210 3.03801500 5.55741890 1.53382350 5.40563500 6.57231570 3.54605810 5.69893570 7.97903260 3.20123290 8.96714770 4.22398580 4.73361470 6.77957690 3.31711570 6.13591320 6.64374490 5.34484250 2.94054550 8.55245620 4.76357010 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1337 Maximum index for augmentation-charges 4062 (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) : 0.3745786E+03 (-0.1428531E+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 = 1072.48891183 -Hartree energ DENC = -2863.28099872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08693037 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01962656 eigenvalues EBANDS = -267.46068981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.57859821 eV energy without entropy = 374.55897165 energy(sigma->0) = 374.57205603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3712953E+03 (-0.3584388E+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 = 1072.48891183 -Hartree energ DENC = -2863.28099872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08693037 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145429 eigenvalues EBANDS = -638.73776935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.28334641 eV energy without entropy = 3.28189212 energy(sigma->0) = 3.28286164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1001293E+03 (-0.9979930E+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 = 1072.48891183 -Hartree energ DENC = -2863.28099872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08693037 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01424897 eigenvalues EBANDS = -738.87989216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.84598173 eV energy without entropy = -96.86023070 energy(sigma->0) = -96.85073139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4447660E+01 (-0.4437355E+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 = 1072.48891183 -Hartree energ DENC = -2863.28099872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08693037 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01787928 eigenvalues EBANDS = -743.33118232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29364157 eV energy without entropy = -101.31152085 energy(sigma->0) = -101.29960133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8589026E-01 (-0.8585081E-01) number of electron 49.9999944 magnetization augmentation part 2.7021790 magnetization Broyden mixing: rms(total) = 0.22752E+01 rms(broyden)= 0.22743E+01 rms(prec ) = 0.27793E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -2863.28099872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08693037 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01752663 eigenvalues EBANDS = -743.41671993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37953183 eV energy without entropy = -101.39705846 energy(sigma->0) = -101.38537404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8700658E+01 (-0.3097946E+01) number of electron 49.9999950 magnetization augmentation part 2.1327907 magnetization Broyden mixing: rms(total) = 0.11944E+01 rms(broyden)= 0.11941E+01 rms(prec ) = 0.13276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 1.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -2965.35965946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94190598 PAW double counting = 3158.90973993 -3097.30360295 entropy T*S EENTRO = 0.01647654 eigenvalues EBANDS = -638.00779678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67887372 eV energy without entropy = -92.69535026 energy(sigma->0) = -92.68436590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8838336E+00 (-0.1723602E+00) number of electron 49.9999951 magnetization augmentation part 2.0474251 magnetization Broyden mixing: rms(total) = 0.47919E+00 rms(broyden)= 0.47913E+00 rms(prec ) = 0.58323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.1091 1.4435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -2991.80367131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13669474 PAW double counting = 4881.39745186 -4819.91575577 entropy T*S EENTRO = 0.01460391 eigenvalues EBANDS = -612.74842655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79504009 eV energy without entropy = -91.80964400 energy(sigma->0) = -91.79990806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3785687E+00 (-0.5376647E-01) number of electron 49.9999952 magnetization augmentation part 2.0655139 magnetization Broyden mixing: rms(total) = 0.16336E+00 rms(broyden)= 0.16335E+00 rms(prec ) = 0.22225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.2004 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3007.52493954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45037059 PAW double counting = 5650.11738358 -5588.65088291 entropy T*S EENTRO = 0.01349524 eigenvalues EBANDS = -597.94596134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41647136 eV energy without entropy = -91.42996660 energy(sigma->0) = -91.42096977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8172895E-01 (-0.1345570E-01) number of electron 49.9999952 magnetization augmentation part 2.0682373 magnetization Broyden mixing: rms(total) = 0.42581E-01 rms(broyden)= 0.42560E-01 rms(prec ) = 0.85442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5864 2.4287 1.0977 1.0977 1.7216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3023.25302667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45596503 PAW double counting = 5955.21117756 -5893.79664755 entropy T*S EENTRO = 0.01338033 eigenvalues EBANDS = -583.08965413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33474241 eV energy without entropy = -91.34812274 energy(sigma->0) = -91.33920252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.8089508E-02 (-0.4550738E-02) number of electron 49.9999952 magnetization augmentation part 2.0573596 magnetization Broyden mixing: rms(total) = 0.30281E-01 rms(broyden)= 0.30269E-01 rms(prec ) = 0.53153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6363 2.4594 2.4594 0.9450 1.1589 1.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3033.14833183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84060405 PAW double counting = 5964.90528189 -5903.50647704 entropy T*S EENTRO = 0.01363711 eigenvalues EBANDS = -573.55543011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32665290 eV energy without entropy = -91.34029002 energy(sigma->0) = -91.33119861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4055674E-02 (-0.1209712E-02) number of electron 49.9999952 magnetization augmentation part 2.0641970 magnetization Broyden mixing: rms(total) = 0.12793E-01 rms(broyden)= 0.12786E-01 rms(prec ) = 0.29209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6456 2.7826 2.1080 1.6953 0.9516 1.1682 1.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3034.30919371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75461458 PAW double counting = 5891.32393912 -5829.87965362 entropy T*S EENTRO = 0.01359718 eigenvalues EBANDS = -572.35807514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33070857 eV energy without entropy = -91.34430575 energy(sigma->0) = -91.33524097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3160034E-02 (-0.2874580E-03) number of electron 49.9999952 magnetization augmentation part 2.0652390 magnetization Broyden mixing: rms(total) = 0.11629E-01 rms(broyden)= 0.11628E-01 rms(prec ) = 0.19889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7847 3.6258 2.5705 1.9964 0.9987 0.9987 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3037.24488607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84474150 PAW double counting = 5902.03852619 -5840.58936076 entropy T*S EENTRO = 0.01353634 eigenvalues EBANDS = -569.52048883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33386861 eV energy without entropy = -91.34740494 energy(sigma->0) = -91.33838072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3793163E-02 (-0.1634333E-03) number of electron 49.9999952 magnetization augmentation part 2.0626485 magnetization Broyden mixing: rms(total) = 0.42716E-02 rms(broyden)= 0.42679E-02 rms(prec ) = 0.86821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8316 4.3505 2.5523 2.1419 1.3083 0.9615 1.0167 1.1608 1.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3038.98398045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86475594 PAW double counting = 5904.53621636 -5843.08862146 entropy T*S EENTRO = 0.01357368 eigenvalues EBANDS = -567.80366886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33766177 eV energy without entropy = -91.35123545 energy(sigma->0) = -91.34218633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3016186E-02 (-0.5277372E-04) number of electron 49.9999952 magnetization augmentation part 2.0621907 magnetization Broyden mixing: rms(total) = 0.34618E-02 rms(broyden)= 0.34601E-02 rms(prec ) = 0.57199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9216 5.4724 2.6615 2.3593 1.4844 0.9216 1.1032 1.1032 1.0943 1.0943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3039.56673778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87207533 PAW double counting = 5910.43063967 -5848.98421509 entropy T*S EENTRO = 0.01362562 eigenvalues EBANDS = -567.23012874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34067796 eV energy without entropy = -91.35430358 energy(sigma->0) = -91.34521983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1805443E-02 (-0.1477913E-04) number of electron 49.9999952 magnetization augmentation part 2.0618243 magnetization Broyden mixing: rms(total) = 0.32999E-02 rms(broyden)= 0.32995E-02 rms(prec ) = 0.46362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9793 6.1820 2.7801 2.3475 2.0159 1.1634 1.1634 0.9604 0.9604 1.1101 1.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3039.77388342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87450451 PAW double counting = 5911.25450327 -5849.80956323 entropy T*S EENTRO = 0.01360442 eigenvalues EBANDS = -567.02571199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34248340 eV energy without entropy = -91.35608782 energy(sigma->0) = -91.34701821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1257296E-02 (-0.3297882E-04) number of electron 49.9999952 magnetization augmentation part 2.0632165 magnetization Broyden mixing: rms(total) = 0.18436E-02 rms(broyden)= 0.18413E-02 rms(prec ) = 0.25936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0292 6.9257 3.2374 2.5259 1.9864 1.3212 0.9492 0.9492 1.1512 1.1512 1.0620 1.0620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3039.57743218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85794249 PAW double counting = 5903.90111004 -5842.45294752 entropy T*S EENTRO = 0.01358366 eigenvalues EBANDS = -567.21006020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34374070 eV energy without entropy = -91.35732435 energy(sigma->0) = -91.34826858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3811035E-03 (-0.4493043E-05) number of electron 49.9999952 magnetization augmentation part 2.0629782 magnetization Broyden mixing: rms(total) = 0.11473E-02 rms(broyden)= 0.11471E-02 rms(prec ) = 0.14904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0566 7.1282 3.6571 2.6083 2.3204 1.7135 1.1204 1.1204 1.0988 1.0988 0.9216 0.9458 0.9458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3039.62280338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86079938 PAW double counting = 5905.63092221 -5844.18372983 entropy T*S EENTRO = 0.01360341 eigenvalues EBANDS = -567.16697660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34412180 eV energy without entropy = -91.35772521 energy(sigma->0) = -91.34865627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2386131E-03 (-0.3832294E-05) number of electron 49.9999952 magnetization augmentation part 2.0627988 magnetization Broyden mixing: rms(total) = 0.72635E-03 rms(broyden)= 0.72600E-03 rms(prec ) = 0.91679E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0466 7.3709 4.1653 2.6417 2.3530 1.8227 1.1535 1.1535 1.0706 1.0706 0.9254 0.9254 0.9768 0.9768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3039.59833212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85979061 PAW double counting = 5905.67375024 -5844.22643446 entropy T*S EENTRO = 0.01361069 eigenvalues EBANDS = -567.19080840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34436041 eV energy without entropy = -91.35797110 energy(sigma->0) = -91.34889731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4758674E-04 (-0.4857927E-06) number of electron 49.9999952 magnetization augmentation part 2.0626913 magnetization Broyden mixing: rms(total) = 0.31034E-03 rms(broyden)= 0.31017E-03 rms(prec ) = 0.43284E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0298 7.5698 4.2603 2.6200 2.3729 1.8662 1.1110 1.1110 1.1538 1.1538 1.1605 1.1605 1.0184 0.9294 0.9294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3039.60652942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86054926 PAW double counting = 5906.42099979 -5844.97399550 entropy T*S EENTRO = 0.01360324 eigenvalues EBANDS = -567.18309840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34440800 eV energy without entropy = -91.35801124 energy(sigma->0) = -91.34894241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.3775074E-04 (-0.9741255E-06) number of electron 49.9999952 magnetization augmentation part 2.0626839 magnetization Broyden mixing: rms(total) = 0.37779E-03 rms(broyden)= 0.37745E-03 rms(prec ) = 0.48806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0550 7.8507 4.6596 2.7696 2.5535 1.8500 1.8500 1.0173 1.0173 1.1669 1.1669 1.1109 1.1109 0.9261 0.9261 0.8498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3039.60345099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86048953 PAW double counting = 5906.45760010 -5845.01063009 entropy T*S EENTRO = 0.01359495 eigenvalues EBANDS = -567.18611228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34444575 eV energy without entropy = -91.35804070 energy(sigma->0) = -91.34897740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1287547E-04 (-0.2167936E-06) number of electron 49.9999952 magnetization augmentation part 2.0626911 magnetization Broyden mixing: rms(total) = 0.28924E-03 rms(broyden)= 0.28921E-03 rms(prec ) = 0.36693E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0110 7.8990 4.7586 2.6991 2.6991 1.9184 1.8661 1.0848 1.0848 1.1443 1.1443 1.0766 1.0766 0.9216 0.9216 0.9406 0.9406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3039.59790197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86019993 PAW double counting = 5906.49209321 -5845.04510165 entropy T*S EENTRO = 0.01359888 eigenvalues EBANDS = -567.19141006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34445863 eV energy without entropy = -91.35805751 energy(sigma->0) = -91.34899159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2992056E-05 (-0.1718574E-06) number of electron 49.9999952 magnetization augmentation part 2.0626911 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.48891183 -Hartree energ DENC = -3039.60019703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86033356 PAW double counting = 5906.62017289 -5845.17322207 entropy T*S EENTRO = 0.01360302 eigenvalues EBANDS = -567.18921500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34446162 eV energy without entropy = -91.35806464 energy(sigma->0) = -91.34899596 -------------------------------------------------------------------------------------------------------- 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 -79.7042 2 -79.6677 3 -79.7710 4 -79.7677 5 -93.1684 6 -93.1160 7 -93.2234 8 -93.0903 9 -39.7146 10 -39.6755 11 -39.6726 12 -39.6155 13 -39.7585 14 -39.7582 15 -40.5642 16 -39.6019 17 -39.6031 18 -40.5695 E-fermi : -5.7104 XC(G=0): -2.5967 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3363 2.00000 2 -23.8203 2.00000 3 -23.7941 2.00000 4 -23.2558 2.00000 5 -14.2961 2.00000 6 -13.1206 2.00000 7 -13.0000 2.00000 8 -11.0717 2.00000 9 -10.2828 2.00000 10 -9.6748 2.00000 11 -9.4339 2.00000 12 -9.2275 2.00000 13 -9.1806 2.00000 14 -9.0276 2.00000 15 -8.8163 2.00000 16 -8.4860 2.00000 17 -8.1199 2.00000 18 -7.7033 2.00000 19 -7.6467 2.00000 20 -7.1759 2.00000 21 -6.9504 2.00000 22 -6.8696 2.00000 23 -6.2363 2.00127 24 -6.1798 2.00447 25 -5.8744 1.99006 26 0.1876 0.00000 27 0.4013 0.00000 28 0.5068 0.00000 29 0.5882 0.00000 30 0.7429 0.00000 31 1.2916 0.00000 32 1.4060 0.00000 33 1.5149 0.00000 34 1.5837 0.00000 35 1.7888 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3367 2.00000 2 -23.8208 2.00000 3 -23.7946 2.00000 4 -23.2563 2.00000 5 -14.2964 2.00000 6 -13.1211 2.00000 7 -13.0002 2.00000 8 -11.0723 2.00000 9 -10.2811 2.00000 10 -9.6770 2.00000 11 -9.4337 2.00000 12 -9.2283 2.00000 13 -9.1818 2.00000 14 -9.0279 2.00000 15 -8.8165 2.00000 16 -8.4865 2.00000 17 -8.1205 2.00000 18 -7.7038 2.00000 19 -7.6477 2.00000 20 -7.1772 2.00000 21 -6.9512 2.00000 22 -6.8706 2.00000 23 -6.2326 2.00139 24 -6.1810 2.00435 25 -5.8813 2.00535 26 0.3174 0.00000 27 0.3426 0.00000 28 0.5911 0.00000 29 0.6757 0.00000 30 0.7085 0.00000 31 0.9534 0.00000 32 1.4081 0.00000 33 1.5415 0.00000 34 1.6885 0.00000 35 1.7072 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3444616179 eV energy without entropy= -91.3580646367 energy(sigma->0) = -91.34899596 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.218 2 1.237 2.970 0.005 4.212 3 1.237 2.970 0.005 4.213 4 1.235 2.978 0.005 4.218 5 0.673 0.955 0.305 1.932 6 0.671 0.957 0.307 1.935 7 0.673 0.953 0.302 1.927 8 0.673 0.961 0.311 1.945 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 0.162 0.001 0.000 0.163 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.161 0.001 0.000 0.163 -------------------------------------------------- tot 9.17 15.73 1.24 26.15 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 159.460 User time (sec): 158.612 System time (sec): 0.848 Elapsed time (sec): 159.615 Maximum memory used (kb): 888464. Average memory used (kb): N/A Minor page faults: 172881 Major page faults: 0 Voluntary context switches: 2544