State No. eV occupancy
3465 -2.8991 2.00000
3466 -2.2878 1.94321
3467 -2.2343 1.74923
3468 -2.1358 0.80756
3469 -1.1658 0.00000
this is my output in OUTCAR.
i want to know how i shud calculate the band gap. please help!!!!!
How to find Band GAp when there is fractional occupancy
Moderators: Global Moderator, Moderator
-
omkar.nene
- Newbie
- Posts: 1
- Joined: Sat Aug 28, 2010 12:16 pm
How to find Band GAp when there is fractional occupancy
Last edited by omkar.nene on Sat Aug 28, 2010 12:20 pm, edited 1 time in total.
-
metosa
- Newbie
- Posts: 46
- Joined: Sun Jul 22, 2007 2:32 pm
- License Nr.: 5-254
- Location: Bilkent University, Ankara, TURKEY
- Contact:
How to find Band GAp when there is fractional occupancy
Have you tried reducing SIGMA value ?
What if your system is metallic
What if your system is metallic
Last edited by metosa on Sat Aug 28, 2010 6:14 pm, edited 1 time in total.