I have a semiconductor bulk system with a band gap of 0.6 eV. When you introduced a hydrogen atom into this system, it became metallic, meaning it lost its semiconductor properties.
Now, i want to plot the Density of States (DOS) of this system with the hydrogen atom. VASP suggested using ISMEAR = -5 for DOS calculation, but it's not giving you the desired result, and the PROCAR file is empty. When i tried ISMEAR = 1, it also didn't work. However, when i used ISMEAR = 0, you got results. Which method i have to follow to plot DOS.?
ISMEAR
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andreas.singraber
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Re: ISMEAR
Hello!
Please give us a more detailed description of what you tried and what did not work, i.e., what does it mean when you mention "it's not giving you the desired result" or "it also didn't work". For all the cases you described, please attach input and output files according to the forum posting guidelines. Thank you!
Best,
Andreas Singraber
Please give us a more detailed description of what you tried and what did not work, i.e., what does it mean when you mention "it's not giving you the desired result" or "it also didn't work". For all the cases you described, please attach input and output files according to the forum posting guidelines. Thank you!
Best,
Andreas Singraber