[Pw_forum] flow-chart in PWSCF
S. K. S.
sks.jnc at gmail.com
Fri Mar 26 14:07:44 CET 2010
Dear All,
At first, let me take this opportunity to thank Prof. Paolo for his
helpful reply.
A part of his reply is given here:
>> I mean, PWSCF check energy convergence or
>> density scf convergence or both?
> the latter. More detials in the QE paper.
Now just to be fully sure, I would like to ask, does PWSCF follow
the attached flow-chart (Please see the attached file) where
density-convergence is being checked????
On the other hand, in the earlier link:
http://cms.mpi.univie.ac.at/vasp/vasp/node199.html
energy-convergence had been checked.
I believe, both the flowcharts are more or less same within
a technical difference. Am I right?
Looking forward to your further comments.
Thanking you and with my best regards,
Saha SK
R&D Assistant
JNCASR
Bangalore
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