[CP2K-user] [CP2K:19706] Re: Quantum espresso-like calculation using SIRIUS - output file problem

[Anton Kozhevnikov]

Dear Virginia
can you please try to set verbosity in control section:
&PW_DFT
  &CONTROL
         VERBOSITY 2
      &END CONTROL
....
This should do the job

With kind regards,
Anton.

On Thursday, January 4, 2024 at 12:06:36 PM UTC+1 Virginia Carnevali wrote:

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 The input provided by the tutorial has some outdated flags: I changed 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