[gpaw-users] RPA calculations hangs after first energy

[Thomas Stenbæk Jauho]

Okay, hopefully it was just a fluke.

Thank you for looking into it.

On 2014-11-27 03:07, Jens Jørgen Mortensen wrote:
> On 11/26/2014 06:47 PM, Thomas Stenbæk Jauho wrote:
>> 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.
> 
> I tried with Na2O, but it works OK for me - see attached output files.
>  Maybe you could try again with the latest version that I am using?
> 
> Jens Jørgen
> 
>> 
>> 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