Recently, I have been using siesta to perform DFT calculations for MoSe2 monolayer, to sum up my band gap fits quit well with existing data. but, my dz2 orbital
although its gap is resonable
it has almost nothing in common with the existing plots.
how should I change my %block pdos
in order to get it right, Please help me if u can this has taken almost all my time?
Did you read the ORB_INDX file well? I mean, this may be a problem with the extraction process.
dear @James Sirfuna
I checked ORB_INDX and im sure I picked the right orbital but when I plot the figure there is not much similarities between what I drew and whats in the paper that im trying to derive and this is my issue
thank you though for commenting on my question
Dear James Sifuna
the only problem that I have is that my delta points in PDOS doesn't match the ones in the paper that I am regenerating DIO: Article Strain robust spin gapless semiconductors/half-metals in tra...
Band gap, band structure, bound length of Mo-Se are all in perfect agreement with existing files and I seriously don't know what to do about it any more.
I would be grateful if you gave me few ideas to work on in order to fix this issue .
sincere regards,
- Badges
- Science topic