On Oct 16, 2010, at 8:56 , Madan Mithra. L. M wrote:
> I have found that removing 'ecutrho' from the input file makes the
> job to run.
thank you for the info. I don't think however that removing ecutrho
as ONLY
change can make your job run. In your job, ecutrho=4*ecutwfc. This is
correct
Dear Prof. Giannozzi,
I have found that removing 'ecutrho' from the input file makes the job to run.
Thank you
- Madan
> Date: Thu, 30 Sep 2010 12:40:14 -0700 (PDT)
> From: "Madan Mithra. L. M"
> Subject: [Pw_forum] EXX on 1D supercells fail
> To: pw
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
suppose
Dear All,
I compiled the latest version of pwscf (4.2.1) on IBM Power5 machine (xlf
compiler) as well as on Dell Cluster (Intel ifort 11.1.056). In both cases,
calculation including EXX (PBE0) fails on 1D supercell. However, the same job
ran without dumping the core with pwscf 4.1.3. Any sugges
