[CP2K-user] [CP2K:19703] Re: Quantum espresso-like calculation using SIRIUS - output file problem

[Virginia Carnevali]

Dear Anton,

thank you very much for responding.
I tried, but it is the same. 
I also increased the PRINT_LEVEL to HIGH in the section GLOBAL, but still 
the band gap is not printed out.
Any other suggestion?

Best,
Virginia

Il giorno giovedì 4 gennaio 2024 alle 11:54:44 UTC+1 Anton Kozhevnikov ha 
scritto:

> 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 The input provided by the tutorial has some outdated flags: I changed 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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