Ok. Thanks for replies,
I will rather use non-primitive cells to bypass all my symmetries problems.
Maciek
Search found 4 matches
- Mon Mar 22, 2010 7:02 pm
- Forum: Ground state
- Topic: another symmetry problem
- Replies: 6
- Views: 8625
- Mon Mar 22, 2010 2:12 pm
- Forum: Ground state
- Topic: another symmetry problem
- Replies: 6
- Views: 8625
Re: another symmetry problem
Hello once again, I think my problem is a little knowledge about ABINIT. I have studied on simple systems like fcc, hcp, or bcc, but now I don't know how to prepare input for any larger unit cells. Let's forget my earlier posts and take an example: I would like to do some calculations for BaFe2As2 c...
- Mon Mar 22, 2010 1:02 am
- Forum: Ground state
- Topic: another symmetry problem
- Replies: 6
- Views: 8625
Re: another symmetry problem
Hello, I'm sorry for my first post. It was too chaotic. The problem is: I don't know how to set up calculations for any structure with free parameters. My input file is following: ... natom 3 # number of atoms ntypat 3 # number of atom types typat 1 2 3 # list of atom types acell 5.0 5.0 10.0 angstr...
- Thu Jan 28, 2010 12:55 pm
- Forum: Ground state
- Topic: another symmetry problem
- Replies: 6
- Views: 8625
another symmetry problem
Dear Abinit users. I have some xred values from experimental data for systems with free parameters. In crystallography tables Wyckoff positions for this space group are considerably different. When I prepare .in file the normal way (xred and rprim or angdeg) Abinit chooses automatically the other sp...