[Q-e-developers] BFO?

[William Parker]

Hi Serge,

Sorry to take so long to get back to you.  It's been a hectic week.

So, the BFO run at 0.1 Ry smearing is nearly converged.  Pressure has converged to less than 0.1 kbar, but there are still force components greater than 0.0001 but only as big as 0.0003.  Once this finishes, I'll compute the density of states. 

By contrast, the 0.2 Ry smearing is still expanding quite a bit.  The cell has doubled in volume.  The pressure is around 11 kbar, and force components are still as large as 0.001.  There is some occupation at every band although the highest bands have an order of magnitude less occupation, which is not the case for 0.1 Ry smearing.  I'm not sure if I should increase the number of bands or let it keep going.  If it didn't take so long, I'd run a quick check.  

It seems that the job on node03 (1.0 Ry smearing) has hung.  I tried e-mailing George Beranek about it at the end of April but got no response.  It's been somewhat low on my priority list to follow up on.  Since then, my run on node02 (tetragonal BFO with 0.1 Ry smearing) seems to have done the same.  Any thoughts?

If I had time, I'd write a proposal for time on our local cluster here to circumvent the problems on serafina and have quicker turnaround, but I just don't have the bandwidth for it now.

--William 

  
On Jun 4, 2013, at 12:08 PM, Serge Nakhmanson wrote:

> William,
> 
> BTW, any updates on the BFO front? I see that you are still
> running some long-playing jobs on the cluster. Are they
> converging ok?
> 
> S.
>