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