I have a question for calculating band structure.
Chanwoo Noh
eric... at gmail.com
Sat Jul 1 09:56:39 UTC 2017
Dear all,
I want to calculate the band structure of the MoS2 layer.
I made the input file by referring to the following exercise:
https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation
In this exercise, BAND_STRUCTURE option is in the FORCE_EVAL -- DFT--
KPOINTS section,
but I found that BAND_STRUCTURE option is in the FORCE_EVAL-- DFT--PRINT
section in the manual homepage
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/BAND_STRUCTURE.html
.
Which one is right??
Where can I get any example input file for band structure calculation?
Chanwoo Noh,
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