[QE-users] Covergence problem with different size of cell

[Jiawei Zhao]

Dear Prof. Husak Michal.


Thanks for your reply. I did had a discussion about applying dispersion correction in those carbide and initially the DFT-D3 is applied. However a colleague with much more experience suggested otherwise. Also there are a few papers using PBE without DFT-D3 to calculate the cell parameters of early transition metal carbide. An example is given here: https://www.sciencedirect.com/science/article/pii/S1359645420307254


Thanks for point out the typo in the tstress. it will be corrected at once.


However, it seems that the convergence problem is not related to those two points, which is still puzzling me.


Best regards and sorry for the re-posting,
Jiawei Zhao
Sinopec Beijing Chemical Institute, ex-student of Loughborough University





------------------ Original ------------------
From:  "Husak Michal";<Michal.Husak at vscht.cz>;
Date:  Dec 13, 2021
To:  "Jiawei Zhao"<351207763 at qq.com>; "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>; 

Subject:  Re: [QE-users] Covergence problem with different size of cell



It this a really functional file ?


  tstress        = ture
******************

This can not work - tstress= .true.

I do not see any dispersion correction with PBE functional usage + cell parameter relaxation ...
This usually give nonsense cell parameters ...

Michal Husak
UCT Prague
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