[CP2K-user] [CP2K:19708] Quantum espresso-like calculation using SIRIUS - output file problem

[Virginia Carnevali]

Dear Aron,

I have found other examples (
https://github.com/dcccc/Plane_Wave_DFT/tree/main/example) that are run 
with cp2k 8.2.
Also in this case, after changing the name of some flags due to the fact 
that I am using cp2. 9.1, I get the same problem: everything runs fine but 
the output does not include all the information it should include.

I attach here my input and output in the case they could be useful. 

Best,
Virginia 



Il giorno venerdì 5 gennaio 2024 alle 15:49:52 UTC+1 Virginia Carnevali ha 
scritto:

> Dear Anton,
>
> I have also tried as you just suggested, but it doesn’t work.
> I have also tried to increase the PRINT LEVEL to DEBUG but, even if it 
> prints out more info, it doesn’t print out the band gap.
>
> Is it possible that is related to the cp2k version?
> What I am seeing is that all the tutorials are run with cp2k 7.1.
>
> Best,
> Virginia
>
> On Jan 5, 2024, at 3:45 PM, Anton Kozhevnikov <a.v.koz... at gmail.com> 
> wrote:
>
> 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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