Search found 2 matches
- Tue Dec 07, 2010 3:56 pm
- Forum: Ground state
- Topic: Help: how to run for this structure
- Replies: 2
- Views: 2916
Re: Help: how to run for this structure
Dear Prof. Josef W. Zwanziger Thank you for your reply. I am using a supercell to study defects in this case.(I created this supercell from the ZnS of MS Modeling database ) Previously I can study the relationship of Volume to Etotal with LDA-HGH (14si.4.hgh) as following: ---------------------start...
- Sun Dec 05, 2010 4:36 pm
- Forum: Ground state
- Topic: Help: how to run for this structure
- Replies: 2
- Views: 2916
Help: how to run for this structure
Greetings, I am beginning to work with Abinit, after running for one moment it stops. Would you please help me? Thank you. Here are the parameters: spgroup 1 brvltt 0 natrd 16 ndtset 11 acell: 20.447 10.222 10.222 acell+ 3*0.09 acell 20.447 10.222 10.222 znucl 49 30 16 typat 1 1 2 2 2 2 2 2 3 3 3 3 ...