how to choose the frequency at which stress is calculated

[Matt W]

Hi Luis,

seems like this might not be doable at the moment then, maybe only 
energy-force. Sorry if the suggestion was bad. I'd think it would be easy 
to add the extra ability to calculate stress tensor too, I'll try and have 
a look, but not sure I'll have time for a bit.

Matt 

On Wednesday, October 14, 2015 at 5:27:04 PM UTC+1, lar... at lbl.gov wrote:
>
> Hi Matt,
>
> I have been trying to use REFTRAJ to calculate the stress on some frames 
> from a trajectory that I already ran but I don't seem to get it to work. 
> The simulation in the REFTRAJ ensemble runs fine but the outputs are zero 
> for the stress and other quantities in the *.ener file. I have attached 
> here the input file as well as the outputs for energy and stress. I am not 
> sure what I'm doing wrong so any pointer would be highly appreciated. 
> Thanks in advance for your help!
>
> Best,
> Luis
>
>
>
>
> On Sunday, September 13, 2015 at 5:53:08 AM UTC-7, Matt W wrote:
>>
>> Hi,
>>
>> the simplest way might be to post process - use the REFTRAJ ensemble in 
>> the MD to rerun over the frames you like. The overhead of having to redo 
>> the SCF from not quite as good a guess should be negligible.
>>
>> Matt
>>
>> On Friday, September 11, 2015 at 7:47:06 PM UTC+1, lar... at lbl.gov wrote:
>>>
>>> Dear team,
>>>
>>> I was wondering if there is any available setting in cp2k to set the 
>>> frequency at which the stress is calculated in an AIMD simulation. I am 
>>> currently using metaGGAs in my simulations and because the only way of 
>>> calculating the pressure is numerically for this type of xc functionals the 
>>> MD simulations are painfully slow. If there would be a way to not perform 
>>> the numerical stress calculation every step that would make them 
>>> manageable. Btw, just changing how often it's printed doesn't change 
>>> anything. Thanks in advance!
>>>
>>> Best,
>>> Luis
>>>
>>
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