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exciting message error

cesar29
2007-07-13
2013-06-05
  • cesar29

    cesar29 - 2007-07-13

    Hi I am new in exciting, I need compute phonon DOS for a carbon-hidrogen in a solid cubic phase, and exciting is able to perform this work. I run exciting, but I obtain this message:   Error(init1): 2*gkmax > gmaxvr     12.49107780       12.00000000

    So, what is wrong?

    Here is my .in file (Al-phonon file modified) : tasks
    200

    avec
      1.0  0.0  0.0
      0.0  1.0  0.0
      0.0  0.0  1.0

    autormt
    .true.

    scale
    5.894654

    ! phonon q-point mesh
    ngridq
      4  4  4

    ! k-point grid is determined by maximum de Broglie wavelength
    rlambda
      30.0

    vkloff
      0.5 0.5 0.5

    rgkmax
      6.0

    sppath  
      '../../species/'

    atoms 
    2                                   : nspecies
      'C.in'                              : spfname
      2                                   : natoms
      0.00 0.00 0.00  0.0 0.0 0.0         : atposl, bfcmt
      0.50 0.50 0.50  0.0 0.0 0.0
      'H.in'                               : spfname
      4                                   : natoms
      0.25 0.25 0.25  0.0 0.0 0.0         : atposl, bfcmt
      0.75 0.75 0.25  0.0 0.0 0.0
      0.75 0.25 0.75  0.0 0.0 0.0
      0.25 0.75 0.75  0.0 0.0 0.0

    plot1d
      4 200                               : nvp1d, npp1d
      0.0   0.0   0.0                     : vlvp1d
      0.5   0.5   0.0
      1.0   0.0   0.0
      0.5   0.0   0.0

    please help!!!!

     
    • exciting

      exciting - 2007-08-24

      Sorry for the delay in replying.

      Just add

      gmaxvr
      14.0

      to exciting.in

       

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