[Pw_forum] CuBTC open metal organic frameworks CONVERGENCE

[Nicola Marzari]

Dear Francesco,


first, I'd try to decrease the beta - go to 0.3, 0.1, or 0.05,
while keeping gamma sampling. For pseudo and cutoffs I'd
recommend the choices from http://materialscloud.org/sssp/.

Spin-unpolarized first.

Please let us know how it goes,

				nicola



On 23/01/2017 12:37, Francesco Pelizza wrote:
> Hello dear community,
>
>
> Here in strathclyde some colleagues are using QE to relax and than study
> some MOF's.
>
> The problem starts from the beginning, no convergence in the first SCF
> cycle before a fixed cell relaxation.
>
>
> We took care of spin polarized calculation, switched to non polarized
> calculation and many other things, WFC from 50 to 80 Ry and RHO cutoffs
> 10 times the WFC, with gamma sampling and 3 x 3 x 3.
>
> Also checked the smearing, degauss values, nothing seemed to make the
> convergence better.
>
> Here you can find some input files and output files.
>
>
> We used ultrasoft pseudopotentials applying PBE and then vdW-DF
> functionals.
>
>
> No success at all.
>
>
> Please some of you have better experience of us in these systems to tell
> us what we do wrong?
>
>
> BW
>
> Francesco Pelizza and Chris Campbell
>
>
> Strathclyde University
>
>
>
>
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project