[Pw_forum] Problems with 'relax' calculations

[Ettore Baldini Neto]

Giovani,

I was running it in parallel, mainly using -npool. ( I did perform this kind of calculation before and all went well).
Now I'm doing a serial calculation, let's see.

Thanks and best regards,

Ettore



On Feb 16, 2011, at 11:28 AM, Giovani Faccin wrote:

> Ettore,
> 
> One thing that can make pw.x freeze is bad behaviour from the MPI implementation. I've experienced random freezes myself when using QE with openmpi on a single node, multicore computer.
> 
> If you are running your calculation in parallel, give it a try in serial just to see if it can pass the point where this error is occuring.
> 
> Giovani Faccin
> 
> CPPP-UFMS/IFGW-Unicamp - Brazil
> 
> 
> 
> 2011/2/16 Ettore Baldini Neto <neto.baldini at gmail.com>
> Dear users,
> 
> I'm trying to relax a 32C graphene layer with a Ti atom and the calculation simply stops without any error messages.
> I'm attaching my input  in order to get some insight in what's going on. Is there any parameter badly defined?
> Although I know I must include spin polarization, for now I'm not considering it. But  what would it be a good value
> for starting_magnetization for Ti?? I have no experience in performing such calculations.
> 
> Thanks for your help
> 
> Bests
> 
> Ettore
> 
> PS.  The last thing it writes in the output is:
> 
> .....
> iteration #  4     ecut=    40.00 Ry     beta=0.70
>     CG style diagonalization
>     ethr =  1.95E-07,  avg # of iterations =  3.2
> 
>     negative rho (up, down):  0.369E-02 0.000E+00
> 
>     total cpu time spent up to now is   8905.97 secs
> 
>     total energy              =    -481.99306649 Ry
>     Harris-Foulkes estimate   =    -481.99307188 Ry
>     estimated scf accuracy    <       0.00002695 Ry
> 
>     iteration #  5     ecut=    40.00 Ry     beta=0.70
>     CG style diagonalization
> ..........
> 
> 
> **********************************************************************
> Dr. Ettore Baldini-Neto
> Researcher
> W.von Braun Center for Advanced Research, Campinas, Brazil
> **********************************************************************
> 
> 
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> 
> 
> -- 
> Giovani
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