[gpaw-users] RPA calculations hangs after first energy

[Thomas Stenbæk Jauho]

Yes, I am sorry! You need the structure as well, here it is.

I found that it wasn't every bulk system that had the issue.

Best,
Thomas

On 2014-11-26 02:49, Jens Jørgen Mortensen wrote:
> On 11/19/2014 01:45 AM, Thomas Stenbæk Jauho wrote:
>> 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 can't reproduce this.  Do I need your input file
> "../Structures/PBE_Na2O.cif" ?  I ran it with bulk silicon.
> 
> Jens Jørgen
> 
>> 
>> 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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