[CP2K-user] how to choose the size of the cell correctly?

Malin Khalil malink... at gmail.com
Sat Jan 30 22:44:02 UTC 2021


Hello everyone!
 I'm trying to calculate homo lumo gap of single walled carbon nanotubes, 
for the &SUBSYS &CELL I'm choosing the ABC as following: add 2 angstroms to 
the longest distance in each dimension. Am I doing everything right?
I attached my input file and the structure of the CNT (9,0) which i'm 
studying now.
best regards,
Malin 
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