Dear NPike,
Thank you very much. My problem is solved.
Best
Narges
Search found 5 matches
- Fri Dec 01, 2017 7:34 pm
- Forum: Ground state
- Topic: I think symmetry must not change after creating supercell.
- Replies: 2
- Views: 2488
- Tue Nov 28, 2017 12:46 pm
- Forum: Ground state
- Topic: I think symmetry must not change after creating supercell.
- Replies: 2
- Views: 2488
I think symmetry must not change after creating supercell.
Hello All I have below information for its primitive cell of CaWO4 : scalecart 2*5.2429 11.3737 angstrom rprim -0.5 0.5 0.5 0.5 -0.5 0.5 0.5 0.5 -0.5 ntypat 3 znucl 20 74 8 natom 12 typat 1 2 3 3 1 2 3 3 3 3 3 3 xred 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+0...
- Sun Oct 23, 2016 10:29 am
- Forum: Other tools and postprocessing in ABINIT
- Topic: calculating gap by using VCA
- Replies: 0
- Views: 2648
calculating gap by using VCA
Dear all user I have calculate band gap of Sr_xCa_1-xWO_4 alloys by using VCA. i have correctly obtained band gap of CaWO4, Sr0.25Ca0.75Wo4, Sr0.25Ca0.75Wo4, Sr0.5Ca0.5Wo4, Sr0.75Ca0.25Wo4. But energy gap SrWO4 is wrong (band gap SrWO4 must be direct while i have obtained indirect ), when i calculat...
- Sun Oct 23, 2016 9:58 am
- Forum: Other tools and postprocessing in ABINIT
- Topic: phonon band structure
- Replies: 4
- Views: 7511
Re: phonon band structure
Dear X. Gonze,
thank you for your clear and helpful explanation.
Best Regards
Narges
thank you for your clear and helpful explanation.
Best Regards
Narges
- Mon Aug 29, 2016 9:43 am
- Forum: Other tools and postprocessing in ABINIT
- Topic: phonon band structure
- Replies: 4
- Views: 7511
phonon band structure
I have not seen a nice phonon band structure for SrWO4 because there are strange dips for the highest phonon band, at the Gamma point. I know that, This is due to the lack of LO-TO splitting for the ANADDB treatment of the first list of vector. I edited the file trf2_5_B2EPS.freq, and Replaced these...