[gpaw-users] RPA calculations hangs after first energy

[Thomas Stenbæk Jauho]

Hi,

My calculations are divided into three scripts:

1) a DFT calculcation,
2) a diagonalization
3) and the RPA calcucaltion.

The attached combination of scripts resulted in a failed RPA 
calculation. I've also attached the RPA output from the failed 
calculation.

I have however fund that if I run the calculation again after a failed 
run it will run successfully. It seems like it is only the first run 
that is troublesome. My solution is thus to run a very short calculation 
that purposely times out, and the run my calculations again.

Best,
Thomas


On 2014-11-18 05:49, Jens Jørgen Mortensen wrote:
> 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
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