[CP2K-user] [CP2K:19702] Re: Quantum espresso-like calculation using SIRIUS - output file problem

[Anton Kozhevnikov]

Hm.. I don't see my "reply to author" here. Just in case I'm repeating it 
here

Dear Virginia
the output is done by CP2K and probably it doesn't fetch the band gap 
value. As a quick workaround you can try to increase the internal verbosity 
level of sirius:

export SIRIUS_VERBOSITY=2

then it will print more information on each SCF iteration including band 
gap value.

Hope it helps.
With kind regards,
Anton.


On Thursday, January 4, 2024 at 10:02:57 AM UTC+1 Virginia Carnevali wrote:

> Hi all,
>
> I would like to perform a quantum expresso-like calculation using SIRIUS 
> as embedded in CP2K using the pseudopotential method.
> I am following the c2pk tutorial 
> <https://www.cp2k.org/howto:running_qe_computation> for quantum 
> expresso-like calculation using SIRIUS. One of the properties I am 
> interested in is the band gap. From the tutorial it seems that the band gap 
> should be printed in the output, but this is not the case for me. I am 
> running exactly the example given in the tutorial: the calculation is done 
> correctly, but the output does not look like the one given on the cp2k web 
> page. C2pk is using SIRIUS, but what it is printed out in the output is 
> only the atomic structure and the total energy.
>
> The input provided by the tutorial has some outdated flags: I changed them 
> in my input, as can be seen in the attached input file.
>
> Does anyone have any suggestions on how to get an output file similar to 
> the one given in the cp2k tutorial?
>
> I attach the input, output and pseudo files.
>
> Thank you very much in advance for any help,
> Virginia
>
>

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