[Pw_forum] a suitable direction for k-POINT

Farzad Molani farzad_c81 at yahoo.com
Fri May 16 20:00:26 CEST 2014


Dear PWSCF users,
I'm going to drawing band structure for fullerene, but I have some problems.
What is the best ibrav for fullerene? Is ibrav=2 correct?
in addition, what is the best K-POINT direction for drawing band structure?
best regards

 
Farzad Molani,
Ph.D Student,
Department of Theoretical Physical Chemistry,
K. N. Toosi University of Technology,
Tehran, Iran.
Tel.: 009891 4442 3308009891 4442 3308
Tel.: 009821 2306 4280009821 2306 4280 
Fax:  009821 2285 3650 
Web:  http://www.chem.kntu.ac.ir/~sjalili:/
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