[CP2K:9576] convergence problems when melting SiC at high pressure

Fernan Saiz fsai... at gmail.com
Tue Oct 24 15:14:12 UTC 2017


Hi,
The band gap of beta-SiC is 2.36 eV. What are parameters could be adjusted?

Thanks,

- Fernan

On Tue, Oct 24, 2017 at 8:46 AM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> what do you expect for the band gap of this system?
> For small band gap systems you might need to adjust
> your simulation methods.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp2k <cp... at googlegroups.com>
> From: Fernan Saiz
> Sent by: cp... at googlegroups.com
> Date: 10/22/2017 08:34PM
> Subject: [CP2K:9574] convergence problems when melting SiC at high pressure
>
> Hello,
> I am studying the melting of a 256-atom SiC system at high pressures using
> the Z-method. I face the problem that when the pressure is around 10 o 20
> GPa (obtained by reducing 1% the simulation cell size), the ab-initio
> molecular dynamics at NVE does not converge after several hundred steps. I
> tried reducing the timestep to 0.05 fs with a cutoff of 800 Ry for an
> initial temperature of 9000 K, which after a few hundred steps goes down to
> to some 4000 K and the system starts to melt. However, this system does not
> converge even though I used the CG minimizer with a eps_max 1.0E-6 for the
> inner and outer loops, the preconditioner FULL_ALL with the PADE
> functional. Input script file is attached.
>
> I was wondering if I could receive any useful piece of advice.
>
> Best regards,
>  - Fernan Saiz
> Department of chemistry
> Imperial College London
>
>   --
>  You received this message because you are subscribed to the Google Groups
> "cp2k" group.
>  To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
>  To post to this group, send email to cp... at googlegroups.com.
>  Visit this group at https://groups.google.com/group/cp2k.
>  For more options, visit https://groups.google.com/d/optout.
>
>
> [attachment "sic.inp" removed by Jürg Hutter/at/UZH]
>
> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit https://groups.google.com/d/
> topic/cp2k/Zix1oKixhhA/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171024/1f5cbef1/attachment.htm>


More information about the CP2K-user mailing list