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

Aziz Fall afall at umich.edu
Sat Nov 3 21:48:08 CET 2018

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>

> 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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