Dear Sir/Madam,
Greetings!
I am facing few issues related to the band structures and density of states. I am working on TMDCs monolayers. In their doped moieties, new bands are seen in their band structures, whereas they are not visible in their PDOS plots. Also, for few other doped monolayers, the newer bands are appearing in their band structures and PDOS, but, the Fermi energy shows inconsistency. Band structure reveals band gap. while density is appearing in the PDOS plot. I would be thankful for any of your kind suggestions to solve this issue. Thank you in advance.
Inconsistency in band structure and PDOS
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akankshaashok_sangolkar
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fabien_tran1
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Re: Inconsistency in band structure and PDOS
Hi,
It is difficult to help you without knowing more details on how you proceeded. What did you set in INCAR? Did you have a look at all PDOSs? Did you correctly identify the Fermi energy? Also, if the atoms positions are relaxed during the SCF calculation, then one should not forget to copy CONTCAR to POSCAR before calculating the DOS, as explained here: DOSCAR.
It is difficult to help you without knowing more details on how you proceeded. What did you set in INCAR? Did you have a look at all PDOSs? Did you correctly identify the Fermi energy? Also, if the atoms positions are relaxed during the SCF calculation, then one should not forget to copy CONTCAR to POSCAR before calculating the DOS, as explained here: DOSCAR.