[CP2K-user] [CP2K:19710] Quantum espresso-like calculation using SIRIUS - output file problem

[Virginia Carnevali]

Dear Anton,

thank you very much for your effort.
I will do it.

Best,
Virginia

Il giorno venerdì 5 gennaio 2024 alle 20:54:23 UTC+1 Anton Kozhevnikov ha 
scritto:

> 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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