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 -------------- next part -------------- A non-text attachment was scrubbed... Name: flowchart.pdf Type: application/pdf Size: 65095 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100326/6c7086b0/attachment-0001.pdf
