vasp scf nbands

[FCMeng]

fixing the nbands in vasp scf calcualtions

[codecov-commenter]

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (81a0dab) 77.21% compared to head (77fc381) 77.21%.

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Additional details and impacted files

@@           Coverage Diff           @@
##           master     #229   +/-   ##
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  Coverage   77.21%   77.21%           
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  Files          13       13           
  Lines        1040     1040           
=======================================
  Hits          803      803           
  Misses        237      237           

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[matthewcarbone]

@FCMeng silly question: how does VASP automatically assign the number of bands? I actually didn't even realize VASP did this 😁 I just never tried to not provide the number of bands in the INCAR.

[FCMeng]

@matthewcarbone I remember there is a default setting for NBANDS in VASP. If it is insulator, it would be the (number of valence bands from psp + 4). If it is metal, it would be (number of valence bands from psp)*1.04. I might be wrong with the absolute numbers here.