take VBM from eigenvalue, not as E-fermi?

uw-cmg / MAST

MAterials Simulation Toolkit for use with pymatgen

17 stars 8 forks source link

take VBM from eigenvalue, not as E-fermi? #429

Open cmgtam opened 9 years ago

cmgtam commented 9 years ago

See Guangfu's email 1/22/15. Error in Evf could be some 0.1 eV using VBM as E-fermi

rjacobs914 commented 9 years ago

I've noticed that this error can by ~0.1 eV when using the default setting of NEDOS. As a result, I've made it a habit to use no less than 2000 bins for the DOS calculation (NEDOS = 2000). This has corrected the issue for me if you get band positions from DOS data.