Set variable "use_all_frac=.true." and option "verbosity='high'". This will
find and print all symmetries and associated fractional translations. If a
fractional translation along a crystal axis is 1/n, with n integer, the FFT
dimension along that axis must contain a factor n. If you do not need
hybrid functionals or phonons, just set variable "use_all_frac=.true."
Paolo
On Wed, Feb 7, 2018 at 8:18 PM, Arena Konta <qe6u...@gmail.com> wrote:
> Hi All,
>
> I read Troubleshooting and found out that "you can force your FFT grid to be
> commensurate with fractional translation (set variables nr1, nr2, nr3 to
> suitable values)". How to do this for the crystal structure presented below?
> I have tried to this for various k-mesh, but every time I get 6 symmetry
> operations are not compatible with FFT grid:
> warning: symmetry operation # 2 not compatible with FFT grid.
> -1 0 0
> 0 -1 0
> -1 -1 1
> warning: symmetry operation # 3 not compatible with FFT grid.
> 0 -1 0
> 1 0 0
> 0 -1 1
> warning: symmetry operation # 4 not compatible with FFT grid.
> 0 1 0
> -1 0 0
> -1 0 1
> warning: symmetry operation # 6 not compatible with FFT grid.
> 1 0 0
> 0 1 0
> 1 1 -1
> warning: symmetry operation # 7 not compatible with FFT grid.
> 0 1 0
> -1 0 0
> 0 1 -1
> warning: symmetry operation # 8 not compatible with FFT grid.
> 0 -1 0
> 1 0 0
> 1 0 -1
>
> &SYSTEM
> ibrav = 0
> celldm(1) = 18.61847
> nat = 9
> ntyp = 2
> /
> CELL_PARAMETERS {alat}
> 1.000000000000000 0.000000000000000 0.000000000000000
> 0.000000000000000 1.000000000000000 0.000000000000000
> 0.500000000000000 0.500000000000000 0.175193124160743
>
> ATOMIC_POSITIONS {crystal}
> A 0.304370000000000 0.373120000000000 0.000000000000000
> A 0.626880000000000 0.304370000000000 0.000000000000000
> A 0.695630000000000 0.626880000000000 0.000000000000000
> A 0.373120000000000 0.695630000000000 0.000000000000000
> A 0.000000000000000 0.000000000000000 0.000000000000000
> B 0.055910000000000 0.282920000000000 0.000000000000000
> B 0.717080000000000 0.055910000000000 0.000000000000000
> B 0.944090000000000 0.717080000000000 0.000000000000000
> B 0.282920000000000 0.944090000000000 0.000000000000000
>
> K_POINTS automatic
> 10 10 18 0 0 0
>
>
>
> --
> with regards
>
> Arena Konta
> The Institute of Thermophysics in Novosibirsk Scientific Center
>
>
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>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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