I've used the "export data" option in Vesta software to convert my unit cell into a cif file however when I use that cif in atomsk it shows error such as "can't read the position of atom 0". If I use the .vesta file directly in atomsk my structure loses its symmetry. I've also tried using a converter online. However it changes my space group to P1 even when the input file clearly states a different space group.
Have you tried converting the .cif file to P1 in vesta by letting extra atom coordinates appear in text version of .cif file? If the coordinates exactly appear on the apparent triclinic coordinate (try to open the exported .cif file with a text editor), then no properties in simulation are likely to be changed, starting with property tensors. Have you tried to sacrifice symmetry by this method? If it still does not work, than can it be the case that Atomsk reads the coordinates according to an orthonormal system? I do not exactly know whether this would work, but consulting manuals would be a good idea.
Best of luck.
Hi dear Sumaiyatul Ahsan
As I faced this problem, I saw that if you use the cell for it probably this issue will solve, otherwise if you want use this input file, you would add atoms what's need there.
Also, maybe using some software for converting file could be useful as Babel
or below link for exchanging
https://aoterodelaroza.github.io/critic2/manual/write/
Thank you for your inputs. I've solved the issue simply by exporting my data as .xyz format. My rationalization was that a .cif is different for different platforms however .xyz file is the co-ordinate files which is bound to be same for all platforms. And it worked. I'm not sure if my reasoning is sound as I'm new to this.
- Badges
- Science topic
- Similar topics
- Filing