[QE-users] D3Q code stopped due to davcio error

[Lorenzo Paulatto]

      task #        71
>      from davcio : error #      5011
>      error while writing from file 
> ".//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/scf.d1.dq1pq1.72"
>

I guess it may have run out of space, d3q uses a ton of disk space and 
there is not easy way to avoid this. If you are running on any of the 
French computing centers I can try to have a look directly.

I do not think the change in number of CPUs could cause this problem, 
but if you provide the full output I can check. Also, 44 atoms is a lot 
for the d3q code, it seems like you're running the second q-point 
triplet, which is of kind (0,q,-q), it takes much more time and disk 
space than the triplet (0,0,0). Maybe for such a large system you can 
get some decent force-constants already from (0,0,0) alone

cheers

>
> Kanka Ghosh
> Postdoctoral Researcher
> I2M-Bordeaux
> University of Bordeaux, CNRS UMR 5295
> Site: Ecole Nationale Supérieure des Arts et Métiers
> Bordeaux-Talence 33400
>
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