I got it.
Thank you.
* Marcelo Albuquerque*
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On Sat, Sep 12, 2020 at 12:43 PM Marcelo Albuquerque
wrote:
Would it be possible to run dist.x along with the input file to find out
> which atom(s) is(are) positioned incorrectly?
>
not sure what you mean: dist.x reads the input file of pw.x. Have a look at
PW/src/run_pwscf.f90 if you want to
Dear all,
Would it be possible to run dist.x along with the input file to find out
which atom(s) is(are) positioned incorrectly?
Best of luck.
Em sáb, 12 de set de 2020 07:01,
escreveu:
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Hi
just guessing: the space-group machinery takes the provided Wyckoff
positions, applies crystal symmetries, throws out translationally
equivalent positions. It works also if positions are provided in the form
(x,y,z) (wrt crystal axis), but you have to ensure that the Wyckoff site
symmetry is
Dear all,
I have found a problem with the number of atoms resulting in a
computation with pw.x. The essentials of the geometry specification are:
space_group=155, rhombohedral=.TRUE.
A=8.7018, B=8.7018, C=8.7018
cosAB=-0.0032742, cosAC=-0.0032742, cosBC=-0.0032742
nat=13, ntyp=4
...
