[Pw_forum] Precision of QE Output

Wilbert James Futalan wilbert.james.futalan at gmail.com
Mon May 8 12:58:02 CEST 2017


I am having problems in the post processing of bandstructures. This problem
was raised in a forum thread, and from the post  (
https://quantumwise.com/forum/index.php?topic=4824.msg21876#msg21876), it
said:

"Yes there is a bug due to a difference between how QE and VNL interprets
numerically the values of the k-points: VNL identifies automatically the
K-point with a precision of 10-8, but QE prints out the k-points in the
band structure only with 4 decimals. Hence, the K-point is not identified
as an high symmetry point and it is not printed out. "

Is it possible to manually change the precision of QE output to 10-8?
Thanks.

-- 
Engr. Wilbert James C. Futalan
Research Fellow I
Laboratory of Electrochemical Engineering
Department of Chemical Engineering
University of the Philippines - Diliman
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