[CP2K:7053] Re: how to choose the frequency at which stress is calculated

Luis Ruiz Pestana lar... at lbl.gov
Wed Oct 14 22:54:15 CEST 2015


Thanks Matt.

It would definitely be useful to implement a way in cp2k to calculate
stresses when using metaGGA's (either through the analytical calculation or
indirectly through the REFTRAJ ensemble using the numerical stress
calculation). Let me know if you get it done any time soon, it would be a
life saver!

I really like cp2k and I highly recommend it to other users but in the
current state I might be forced to change software to simulate systems with
mGGA's.

Best,
Luis

On Wed, Oct 14, 2015 at 1:35 PM, Matt W <MattWa... at gmail.com> wrote:

> 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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-- 
Luis A. Ruiz Pestana, PhD
Chemist Postdoctoral Fellow
Lawrence Berkeley National Laboratory & UC Berkeley
Berkeley, CA 94720
Site: personal website <http://luisruiz2015.wix.com/personal>
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