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

[Tone Kokalj]

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 
> > > 
> > > 
> > > _______________________________________________
> > > users mailing list
> > > users at lists.quantum-espresso.org
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > 
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