Menu

Co surface calculations

Elk Users
mfechner
2014-05-07
2014-05-07
  • mfechner

    mfechner - 2014-05-07

    Dear users & developers,

    I have a question concerning surface calculations with elk. What I am trying to do is to calculate a slab of hcp Co see input below. This calculation with 5 layers of Co works fine. However if I add another two layers, increasing the c lattice constant accordingly to keep the vacuum constant, the calculation does not converge anymore. To be more precise elk fails to find the linearisation energies and the potential convergence becomes highly oscillation. I tried the same for Fe and found the same problem. I also checked the typical parameters for these cases namely gmaxvr,rgkmax lmaxvr lmaxapw ... but no improvement could be made. So is there any "trick" or does I do something very wrong ?

    tasks
    0

    xctype
    21

    autolinengy
    .true.

    nempty
    10

    reducebf
    0.9

    bfieldc
    0 0 -1

    mixtype
    1

    ngridk
    9 9 1

    scale
    1.8897261329

    avec
    2.5053999424 0 0
    -1.2526999712 2.1697399968 0
    0 0 16.3572006224

    atoms
    1 !NUMBER OF SPECIES
    'Co.in' !KIND
    5 !NUMBER OF ATOMS
    0.333333343 0.666666687 0.0625
    0.666666627 0.333333313 0.1875
    0.333333343 0.666666687 0.3125
    0.666666627 0.333333313 0.4375
    0.333333343 0.666666687 0.5625

     
  • Makhlouf Kharoubi

    These mixing parameters work fine for a Fe/Pt[001] slabs.
    !------------------------------
    ! linear mixing
    mixtype
    3

    betamax
    0.2

    beta0
    0.01
    !-------------------------------
    Good luck

     

Log in to post a comment.