[QE-users] vc-relax

[Kazem Zhour]

Deal all, 

I have done some calculations for pristine graphene structure using B3LYP pseudo potential on my laptop and every think was perfect , then I buy a new system with Intel Core i7-8700K 6-Core 12-Thread Processor Review and I redo the same calculations using the same input files used before but by just fixing the outdir and applying the parallelization on the 12-thread (mpiexe -n 12 ...). The result was horrible, the relaxation gives wrong bond lenghts of the graphene structure (approximately 1.5 and 1.3 Angstrom) that are completely different from that given on the laptop (approximately 1.42 Angstrom). Can anyone help to determine the reason of this problem and how can I solve it? 

Thank you very much, 

Zhour 


--
This message has been scanned by KNTU Antispam System (E.F.A. Project) and is believed to be clean.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181021/b9a04a49/attachment.html>