number of occupied bands
Posted: Fri Nov 11, 2011 1:00 pm
Dear developers:
In the vasp manual, it is written in HF calculation:
ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.2
NBANDS = number of occupied bands
If there are 100 electrons in unit cell of a paramagnetic insulator, is it written with "NBANDS = number of occupied bands" or "NBANDS = 50" in INCAR?
If the material is ferromagnetic, is "NBANDS" 50 or 100?
Thanks in advance
<span class='smallblacktext'>[ Edited ]</span>
In the vasp manual, it is written in HF calculation:
ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.2
NBANDS = number of occupied bands
If there are 100 electrons in unit cell of a paramagnetic insulator, is it written with "NBANDS = number of occupied bands" or "NBANDS = 50" in INCAR?
If the material is ferromagnetic, is "NBANDS" 50 or 100?
Thanks in advance
<span class='smallblacktext'>[ Edited ]</span>