[CP2K-user] [CP2K:19709] Quantum espresso-like calculation using SIRIUS - output file problem

[Anton Kozhevnikov]

Dear Virginia
I'm afraid even 9.1 of cp2k is a bit old. I installed latest cp2k with 
spack using simple spec: "spack install cp2k at master smm=blas +sirius 
^openblas+fortran ^sirius at develop+scalapack" and run your example input 
without any changes. Output file is attached. As you can see, the energies 
and band gap are printed. This would be my recommendation to run 
cp2k+sirius PW calculations with latest versions of both codes. 

[find] Charges and magnetic moments
[find] 
--------------------------------------------------------------------------------
[find] atom                moment                |moment|
[find] 
--------------------------------------------------------------------------------
[find]    0 [ -0.00000,   0.00000,   0.00000]    0.000000
[find]    1 [ -0.00000,   0.00000,   0.00000]    0.000000
[find]
[find] total charge          : 10.000000
[find] total moment          : [ -0.00000,   0.00000,   0.00000], magnitude 
: 0.000000
[find]
[find] Energy
[find] 
--------------------------------------------------------------------------------
[find] valence_eval_sum               :      -3.22351453
[find] <rho|V^{XC}>                   :      -2.47877320
[find] <rho|E^{XC}>                   :      -1.85907990
[find] <mag|B^{XC}>                   :       0.00000000
[find] <rho|V^{H}>                    :      31.51790216
[find] one-electron contribution      :     -32.26264350 (Ha),     
-64.52528699 (Ry)
[find] hartree contribution           :      15.75895108
[find] xc contribution                :      -1.85907990
[find] ewald contribution             :       1.79063464
[find] PAW contribution               :       0.00000000
[find] smearing (-TS)                 :      -0.00000000
[find] SCF correction                 :      -0.00000000
[find] Total energy                   :     -16.57213768 (Ha),     
-33.14427535 (Ry)
[find]
*[find] band gap (eV)                  :       4.65665089*
[find] Efermi                         :      -0.07415562


With kind regards,
Anton.


On Friday, January 5, 2024 at 5:45:41 PM UTC+1 Virginia Carnevali wrote:

> 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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>>
>>
>>

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