How to find Band GAp when there is fractional occupancy
Posted: Sat Aug 28, 2010 12:20 pm
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!!!!!
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!!!!!
