I have calculated the band structure of a compound using mBJ-LDA potential and plotted it using the p4vasp package. However, i am not able to get Partial DoS from these calculations. I have followed the procedure mentioned here mBJ-LDA band structure calculation using VASP to calculate the band structure. As i was not getting the information about PDoS using this method, i tried to calculate the same via the standard procedure: Took WAVECAR and CHGCAR file from mBJ scf and then calculated the DoS using the following INCAR:

PREC = Accurate

 ENCUT = 500
 EDIFF = 1E-08

 IBRION = -1
 ISMEAR = -5
 ICHARG = 11

 LORBIT = 11

 NSW = 0
 NCORE = 4
 NEDOS = 1000

 SIGMA = 0.03
mBJ tags

But the problem is after these calculations the system shows metallic behaviour despite having semiconducting nature as calculated using PBE GGA. What could be the reason for this error and what should be the correct way to calculate the PDOS using mBJ? I kindly request for your help as it is very important for me. Thank you for your consideration.



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