Hello, thank you for the reply
i'am working on a chalcopyrite structure of CuInSe2.
best regards
Search found 4 matches
- Sun Sep 30, 2012 5:43 pm
- Forum: Ground state
- Topic: anion displacement
- Replies: 2
- Views: 2527
- Tue Sep 25, 2012 1:49 pm
- Forum: Ground state
- Topic: anion displacement
- Replies: 2
- Views: 2527
anion displacement
hello every body!!!
can Abinit calculate internal parameter u (anion displacement)?? or should i isert it in coordinates at the beginnig of the calculation??
Best Regards
Malika DERGAL
can Abinit calculate internal parameter u (anion displacement)?? or should i isert it in coordinates at the beginnig of the calculation??
Best Regards
Malika DERGAL
- Wed May 30, 2012 12:57 pm
- Forum: Ground state
- Topic: Optimisation of ZnTe
- Replies: 2
- Views: 2905
Re: Optimisation of ZnTe
Thank you very much for the replyMr L.IGOR. I'm trying your suggestions.
Best regards!!!
Malika.
Best regards!!!
Malika.
- Mon May 28, 2012 2:53 pm
- Forum: Ground state
- Topic: Optimisation of ZnTe
- Replies: 2
- Views: 2905
Optimisation of ZnTe
Hello every body
i'm a bigginer in Abinit. i'am trying to optimise the ZnTe structure. i used optcell 0 and ionmov 2 then optcell 2 and ionmov 2.
i plotted Energy vs Volume. it seems strange it does not look like to the famous E vs volume.
what's missing? please help me.
Best regards
i'm a bigginer in Abinit. i'am trying to optimise the ZnTe structure. i used optcell 0 and ionmov 2 then optcell 2 and ionmov 2.
i plotted Energy vs Volume. it seems strange it does not look like to the famous E vs volume.
what's missing? please help me.
Best regards