elk-2.1.25: minimum eigenvalue less than minimum linearisation energy

Elk Users
Igor
2013-07-14
2013-07-15
  • Igor

    Igor - 2013-07-14

    Hi to all!

    How can I treat this warning in current version of elk? In previous version I used "deband" tag but in current version this tag is no longer used.

    Igor.

     
  • John Kay Dewhurst

    Hi Igor!

    Can you post your elk.in file so I can take a look at it?

    Cheers, Kay.

     
  • Igor

    Igor - 2013-07-15

    My elk.in file:

    tasks
    0
    20

    primcell
    .false.

    avec
    0.5000000000 -0.8660254037844386 0.0000000000000000
    0.5000000000 0.8660254037844386 0.0000000000000000
    0.0000000000 0.0000000000000000 1.5795732402902831

    scale
    8.19991849886125

    sppath
    ''

    spinorb
    .true.

    xctype
    20

    atoms
    3 : nspecies
    'Bi.in' : spfname
    1 : natoms; atposl, bfcmt below
    0.00000000000 0.00000000000 0.000000 0.00000 0.00000 0.00000
    'Te.in' : spfname
    1 : natoms; atposl, bfcmt below
    0.66666666666 0.33333333333 -0.253742 0.00000 0.00000 0.00000
    'I.in' : spfname
    1 : natoms; atposl, bfcmt below
    0.33333333333 0.66666666666 0.312702 0.00000 0.00000 0.00000

    ngridk
    7 7 7

    plot1d
    3 180 : nvp1d, npp1d
    0.333333333 0.333333333 0.500000000 :vlvp1d ! H
    0.000000000 0.000000000 0.500000000 ! A
    0.500000000 0.000000000 0.500000000 ! L

    mixtype
    3

    broydpm
    0.2 0.03

    nempty
    100

    rgkmax
    10.0

    gmaxvr
    14.0

    Igor.

     
    Last edit: Igor 2013-07-15

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