[Pw_forum] EXX on 1D supercells fail

[Paolo Giannozzi]

Madan Mithra. L. M wrote:

> calculation including EXX (PBE0) fails on 1D supercell. 
> However, the same job ran without dumping the core with pwscf 4.1.3.

the treatment of the singularity for q->0 of the exchange potential
is tricky for 1D systems. It was changed in the last version to a
supposedly better version. Please provide an example or file a bug
report on qe-forge:
   http://qe-forge.org/tracker/?atid=133&group_id=10&func=browse

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy