Dear Tone Kokalj, Thank You very much
Sincerely Aziz Fall On Sun, Nov 4, 2018 at 5:02 AM Tone Kokalj <[email protected]> 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@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 > > > > [email protected] > > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > _______________________________________________ > > > users mailing list > > > [email protected] > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > _______________________________________________ > > users mailing list > > [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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