total charge density incorrect for s.c. loop during slab calculation

Elk Users
Ao Teng
2013-08-16
2013-10-05
  • Ao Teng

    Ao Teng - 2013-08-16

    Hello,

    I got some warning messages during a slab calculation,saying

    "total charge density incorrect for s.c. loop!
    Calculated : 491.0305068
    Required : 492.0000000 ".

    The task was to calculate the band structure and DOS of 6ML Pb(111) slab with 20 Angstrom vacuum. Below is relevant part of the "elk.in" file. I will appreciate if anyone could give me some suggestions.Thanks!

    ! include spin
    spinpol
    .true.

    ! include spin-orbit coupling
    spinorb
    .true.

    nempty
    20

    rgkmax
    8.0

    lmaxapw
    8

    lmaxvr
    7

    ! These are basis vectors defining the hexagonal lattice for the slab (in angstrom).
    avec
    3.500200000 0.000000000 0.000000000
    1.750100000 3.031260000 0.000000000
    0.000000000 0.000000000 34.28950667

    ! All lattice basis vectors are multiplied by this number(convert angstrom to bohr).
    scale
    1.8897261329

    ! This is the path to species files, if they are in a different directory
    sppath
    ''

    ! These lines specify the atomic elements and positions
    atoms
    1 : nspecies
    'Pb.in' : spfname
    6 : natoms
    0.333333333 0.333333333 0.000000000 0.0 0.0 0.0 : atposl, bfcmt
    0.666666667 0.666666667 0.083346237 0.0 0.0 0.0
    0.000000000 0.000000000 0.166692473 0.0 0.0 0.0
    0.333333333 0.333333333 0.250038710 0.0 0.0 0.0
    0.666666667 0.666666667 0.333384946 0.0 0.0 0.0
    0.000000000 0.000000000 0.416731183 0.0 0.0 0.0

    ngridk
    8 8 1

    ! This specifies the exchange-correlation functional used.
    xctype
    20 0 0 ! GGA-PBE

    ! This says to automatically find the muffin-tin radii
    autormt
    .true.

    ! This says to automatically find smearing width for the eigenvalues
    autoswidth
    .true.

    ! This specifies the path through the Brillion zone that will be
    ! plotted.
    plot1d
    4 200 : nvp1d, npp1d
    0.333333334 0.333333334 0.000000000 !K : vlvp1d
    0.000000000 0.000000000 0.000000000 !G
    0.500000000 0.000000000 0.000000000 !M
    0.333333334 0.333333334 0.000000000 !K

    Regards

    Ao

     
  • John Kay Dewhurst

    Hi!

    I converged your system with the following elk.in:

    tasks
      0
    
    mixtype
      3
    
    broydpm
      0.1 0.01
    
    msmooth
      2
    
    trimvg
     .true.
    
    ! include spin-orbit coupling
    spinorb
     .true.
    
    nempty
      4
    
    ! These are basis vectors defining the hexagonal lattice for the slab (in angstrom).
    avec
      3.500200000 0.000000000 0.000000000
      1.750100000 3.031260000 0.000000000
      0.000000000 0.000000000 34.28950667
    
    ! All lattice basis vectors are multiplied by this number(convert angstrom to bohr).
    scale
      1.8897261329
    
    ! This is the path to species files, if they are in a different directory
    sppath
      '../../species/'
    
    ! These lines specify the atomic elements and positions
    atoms
      1 : nspecies
     'Pb.in' : spfname
      6 : natoms
      0.333333333 0.333333333 0.000000000 0.0 0.0 0.0 : atposl, bfcmt
      0.666666667 0.666666667 0.083346237 0.0 0.0 0.0
      0.000000000 0.000000000 0.166692473 0.0 0.0 0.0
      0.333333333 0.333333333 0.250038710 0.0 0.0 0.0
      0.666666667 0.666666667 0.333384946 0.0 0.0 0.0
      0.000000000 0.000000000 0.416731183 0.0 0.0 0.0
    
    ngridk
      8 8 1
    
    ! This specifies the exchange-correlation functional used.
    xctype
      20 0 0 ! GGA-PBE
    
    ! This says to automatically find smearing width for the eigenvalues
    autoswidth
     .true.
    
    ! This specifies the path through the Brillion zone that will be
    ! plotted. 
    plot1d
      4 200 : nvp1d, npp1d
      0.333333334 0.333333334 0.000000000 !K : vlvp1d
      0.000000000 0.000000000 0.000000000 !G
      0.500000000 0.000000000 0.000000000 !M
      0.333333334 0.333333334 0.000000000 !K
    

    I ran it with version 2.2.5.

    Cheers,
    Kay.

     

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