[QE-users] Trouble reading Atomic Positions from CIF file

[Aziz Fall]

Dear Tone Kokalj,

Thank You very much

Sincerely Aziz Fall

On Sun, Nov 4, 2018 at 5:02 AM Tone Kokalj <tone.kokalj at ijs.si> wrote:

> Dear Aziz
>
> Note that xcrysden is not able to parse "crystal_sg" coordinates in the
> pw.x input file. Do a "dry" pw.x run on your input and then visualize
> the output instead.
>
> Best regards, Tone
> --
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax: +386-1-251-9385)
>
>
> On Sat, 2018-11-03 at 16:48 -0400, Aziz Fall wrote:
> > Dear Pietro Davide Delugas
> >
> > Thank you very much for your kind reply. I tried running the input
> > file you sent me using xcrysden, but I get a weird error saying that
> > the
> > line = CR 3A 0.44444
> > At line 328 of file pwi2xsf.f
> > Fortran runtime error: Bad real number in item 1 of list input
> >
> > I have tried re-writing the file just in case there were some weird
> > hidden characters in the file, but that does not seem to work. Any
> > help would be very much appreciated.
> >
> > Thank You again,
> > Sincerely Aziz Fall.
> >
> > On Wed, Oct 31, 2018 at 5:11 AM Pietro Davide Delugas <pdelugas at sissa
> > .it> wrote:
> > > Dear Aziz
> > >
> > > you can use the CIF file coordinates directly   using the
> > > crystal_sg format for the coordinates in atomic positions, and
> > > specify the space_group number in the system namelist ( please look
> > > at the input documentation ).
> > >
> > > This information is all contained in the CIF file. You were also
> > > using the wrong ibrav,
> > > if you look at the  axes angles you can see that A and B axes are
> > > orthogonal to C axis and they form a 120 angle between them so I
> > > guess should be ibrav=4 not 5.
> > >
> > > Other thing for the CIF files includes 3 coordinates even for the
> > > 3a positions, 2 of them are redundant and I don't know why the
> > > programs stops instead of ignoring them so you have to take them
> > > off the input.
> > >
> > > You can find more information about any wyckoff position in this
> > > site
> > >
> > > http://www.cryst.ehu.es/cryst/get_wp.html
> > >
> > > I attach an input file with Wyckoff position for your case, I hope
> > > it works
> > >
> > > regards - Pietro
> > >
> > >
> > > On 10/30/2018 09:30 PM, Aziz Fall wrote:
> > > > Dear Quantum Espresso team,
> > > >
> > > > I am a researcher from the University of Michigan Ann Arbor. I am
> > > > still fairly new to Quantum Espresso. I have been recently trying
> > > > to run a band structure calculation of CrI3. The first step I
> > > > took was to write the scf input file for CrI3 and plug in all of
> > > > the cell parameters and atomic positions from a corresponding CIF
> > > > file that I downloaded from Springer. But when I visualize the
> > > > scf file in XCrysden it gives me the wrong atomic structure, even
> > > > though the atomic positions I put into it are from the cif file.
> > > > Any help in solving this problem would be greatly appreciated. I
> > > > have attached both my scf and cif files below.
> > > >
> > > >
> > > > Thank You,
> > > > Sincerely Aziz Fall
> > > >
> > > >
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