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Since a month, my research is focused on using DFTB+ code for DFTB implementation for band structure and density of states for large system. Thank you DFTB+'s developers for developing DFTB+ code. I have been learning it and enjoying the speed of work.
However, I have been facing problems and constantly posting here so that other users can gain insights from my problem.
I have been plotting the band structure and then manually calculating the "Band gap" of any band structure. But is there a way like calculation of "Fermi Level" where we use grep "Fermi level" detailed.out to get its value from detailed.out file for the calculation of Band gap as well?
Actually I have been doing my calculation on installing DFTB+ package in a cluster and supplying bash file for the calculation.
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Hello everyone,
Since a month, my research is focused on using DFTB+ code for DFTB implementation for band structure and density of states for large system. Thank you DFTB+'s developers for developing DFTB+ code. I have been learning it and enjoying the speed of work.
However, I have been facing problems and constantly posting here so that other users can gain insights from my problem.
I have been plotting the band structure and then manually calculating the "Band gap" of any band structure. But is there a way like calculation of "Fermi Level" where we use grep "Fermi level" detailed.out to get its value from detailed.out file for the calculation of Band gap as well?
Actually I have been doing my calculation on installing DFTB+ package in a cluster and supplying bash file for the calculation.
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