Hey can you post your input file.
Thanks
Search found 3 matches
- Wed May 06, 2015 8:12 pm
- Forum: Many-body perturbation theory
- Topic: ZnO calculation
- Replies: 4
- Views: 6491
- Fri Mar 27, 2015 8:19 pm
- Forum: Other tools and postprocessing in ABINIT
- Topic: Interpreting Hirshfeld and AIM Bader
- Replies: 1
- Views: 3774
Interpreting Hirshfeld and AIM Bader
Hello Dear Abiniters, I am a graduate student who started using abinit for various ground state calculations of a ZnO slab. I am a total noob and don't know all the intricacies of the software.I currently need partial charges and as far as i know this can be done by either using Hirshfeld analysis (...
- Fri Jan 30, 2015 8:02 pm
- Forum: Ground state
- Topic: spgroup parameter error
- Replies: 0
- Views: 1740
spgroup parameter error
Dear abiniters I am currently trying to obtain the ground state properties of ZnO surface comprised of wurtzite crystals. I explicitly mention the command spgroup 186 but in the log file while initializing it always takes the spgroup as 1. My surface is made up of a 4*4*1 supercell of 32 atoms and b...