how to choose the frequency at which stress is calculated

lar... at lbl.gov lar... at lbl.gov
Wed Oct 14 18:27:04 CEST 2015


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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