[gpaw-users] RPA calculations hangs after first energy

[Jens Jørgen Mortensen]

On 11/14/2014 08:52 PM, Thomas Stenbæk Jauho wrote:
> Hi,
>
> I have anoter RPA related question.
>
> After updating to the newest developer version of GPAW, some (but not 
> all) of my RPA calculations will only calculate one energy (i.e. at 1 
> q-point, at 1 cut-off). Calculations I know should take less than 1 
> cpu hour, ran out of time after 8 cpu hours.
>
> Investigating the issue I found that using .gpw files created before 
> my update resolves the issue. However as I don't have old .gpw files 
> for all my bulk systems, this approach helps for one or two systems. 
> And checking my files and backup I can confirm that I haven't changed 
> my way of generating the .gpw files used for RPA.
>
> Further trail and error found that removing the filename keyword (used 
> for restarts of the calculcation) solved the issue. This was the only 
> thing I've added since the update.
>
> It is beyond me what the core issue really is, since two very 
> different solutions work. I have attached my RPA scripts, as wells the 
> outputs.
>
> I am hoping that somebody has another way to resolve this issue, as I 
> would like to use the restart feature for my larger calculations.

Can you send us a simple and complete example (from ground-state to 
RPA-correlation) that fails?

Jens Jørgen