Do Fermi energy depend on NBANDS?

Problems running VASP: crashes, internal errors, "wrong" results.

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wenkai_zhao
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Do Fermi energy depend on NBANDS?

#1 Post by wenkai_zhao » Thu May 21, 2020 11:45 am

Hello:
for vasp 5.4.4, i find the fermi erergy in static scf depends on NBANDS. my system is vdw MoS2 and WSe2, (ismear=-5, encut=500, ediff=-6, kpoint:15*15*1) here are the test results:
**************************************************
NBANDS Fermi
40 -1.995935
48 -1.87415
80 -1.886006
120 -1.875578
************************************************
However, for vasp6.1,( same incar poscar potcar kpoints with vasp 5.44) the Fermi energy is independent with NBANDs, here are the results:
**********************************************
NBANDS Fermi
40 -2.0664
80 -2.0665
120 -2.0664
*****************************************
is that bug?

Thanks

ferenc_karsai
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Re: Do Fermi energy depend on NBANDS?

#2 Post by ferenc_karsai » Tue Jun 02, 2020 5:17 am

Please read the forum guidelines for posting the bur reports and follow them closely.

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