[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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