[QE-users] Are my PBE0 calculations running correctly?

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Thu Mar 2 15:18:34 CET 2023


> I want to do a comparison between GGA, GGA+U and PBE0. In GGA and  
> GGA+U I used PAW pp, I don`t know if it will be right to use another  
> type of pseudopotential, and be able to compare them because in  
> previous publications I noticed that they always use same  
> pseudopotential.

I think you need minutes to perform a new set of GGA and DFT+U  
calculations using NC PPs. Otherwise you might lose years to perform  
PBE0 calculations using PAW.

> Where can I find the manual please. Is ecutfock a parameter that I  
> should include in the input file.

Yes, it is. And the old good textlike manual is always here:

/your_path_to_QE_main_dir/Doc/INPUT_PW.txt

> Do I have to change something in the input file as a consequence of  
> changing ibrav from 0 to 1

A few things:

substitute

   ibrav = 1

  and

   A =6.05844*1.005470117

and remove

CELL_PARAMETERS {alat}
    1.005470117   0.000000000   0.000000000
    0.000000000   1.005470117   0.000000000
    0.000000000   0.000000000   1.005470117

There are also a few things you don't need, like

tprnfor=.true.,
tstress=.true.,
etot_conv_thr =1e-8
forc_conv_thr =1e-7

diago_david_ndim = 4

and a few things that are not wrong but I would use with different  
values, like

conv_thr=1d-07,
mixing_beta=0.1d0,

HTH
Giuseppe

Quoting NAIMI SALMA <salma_naimi at um5.ac.ma>:

> Dear GIUSEPPE,
>
> --->First of all it is not ZnO but CuI :-D
> I'm working on CuI but I got confused and commented  in the post of  
> another user . I receveid a mail containing her post. And I typed  
> her name too in my comment. Sorry but I'm still not familliar with  
> the use of the forum, as I'm new here :)
>
> ---->Please *don't use PAW pseudopotentials for EXX calculations*! There is
> no gain and it makes the EXX part of the calculation less stable. Use
> norm-conserving pseudopotentials instead.
>
> I want to do a comparison between GGA, GGA+U and PBE0. In GGA and  
> GGA+U I used PAW pp, I don`t know if it will be right to use another  
> type of pseudopotential, and be able to compare them because in  
> previous publications I noticed that they always use same  
> pseudopotential.
>
> ----> Then find in the manual the variable ecutfock and reduce the cutoff
> for the calculation of EXX to something between ecutwfc and 2*ecutwfc.
> You save a lot of time&resources without losing accuracy.
>
> Where can I find the manual please. Is ecutfock a parameter that I  
> should include in the input file.
>
>
> ----> Finally, your cell is cubic. Use ibrav=1 instead of 0, as this can
> reduce the k-points actually used by the code in the automatic grid.
>
> Do I have to change something in the input file as a consequence of  
> changing ibrav from 0 to 1.
>
>
>
>
>
>
>
>
>
>
>
> Salma NAIMI
> PhD student-Mohamed 5 University-Rabat
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of  
> Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Sent: Thursday, March 2, 2023 12:46 PM
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Are my PBE0 calculations running correctly?
>
>
> First of all it is not ZnO but CuI :-D
>
> Please *don't use PAW pseudopotentials for EXX calculations*! There is
> no gain and it makes the EXX part of the calculation less stable. Use
> norm-conserving pseudopotentials instead.
>
> Then find in the manual the variable ecutfock and reduce the cutoff
> for the calculation of EXX to something between ecutwfc and 2*ecutwfc.
> You save a lot of time&resources without losing accuracy.
>
> Finally, your cell is cubic. Use ibrav=1 instead of 0, as this can
> reduce the k-points actually used by the code in the automatic grid.
>
> HTH
> Giuseppe
>
> Quoting NAIMI SALMA <salma_naimi at um5.ac.ma>:
>
>> Dear GIUSEPPE,
>>
>> It's my first time to use PBE0.
>>
>> I attached my input and output files.
>>
>>
>>
>>
>>
>>
>> ------------------------------
>> Salma NAIMI
>> PhD student-Mohamed 5 University-Rabat
>>
>> ________________________________
>> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
>> Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
>> Sent: Thursday, March 2, 2023 12:10 PM
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] Are my PBE0 calculations running correctly?
>>
>>
>> It is a system error, not a code error. It might be an out of memory
>> error. Keep in mind that in the first scf iteration you calculate
>> usual GGA orbitals/ks_potentials and only here
>>
>>>      Using ACE for calculation of exact exchange
>>
>> you calculate for the first time EXX. Close to the beginning of the
>> output there is an estimate of memory usage, something like this:
>>
>>       number of k points=     2  Gaussian smearing, width (Ry)=  0.0100
>>                         cart. coord. in units 2pi/alat
>>          k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000
>>          k(    2) = (  -0.5000000   0.0000000   0.0000000), wk =   1.0000000
>>
>>       Dense  grid:  6118035 G-vectors     FFT dimensions: (  72, 512, 360)
>>
>>       Estimated max dynamical RAM per process >       1.35 GB
>>
>>       Estimated total dynamical RAM >      43.17 GB
>>
>> Is it compatible with the resources available for your desktop pc? Can
>> you send your input/output files?
>> HTH
>> Giuseppe
>>
>> Quoting NAIMI SALMA <salma_naimi at um5.ac.ma>:
>>
>>> Dear experts,
>>>
>>> I did a PBE0 for my material. and after some time I got this message
>>> in the terminal:
>>>
>>>
>>>
>>> Invalid MIT-MAGIC-COOKIE-1 key[-Precision-3640-Tower:198424] Read
>>> -1, expected 68400, errno = 3
>>> --------------------------------------------------------------------------
>>> Primary job  terminated normally, but 1 process returned
>>> a non-zero exit code. Per user-direction, the job has been aborted.
>>> --------------------------------------------------------------------------
>>> --------------------------------------------------------------------------
>>> mpirun noticed that process rank 0 with PID 0 on node
>>> -Precision-3640-Tower exited on signal 9 (Killed).
>>> --------------------------------------------------------------------------
>>>
>>> [1]+  Exit 137
>>>
>>>
>>>
>>>
>>> And when I go to the last lines in the output file , I find this:
>>>
>>>      convergence has been achieved in   8 iterations
>>>
>>>      Using ACE for calculation of exact exchange
>>>
>>>      EXX grid:   175829 G-vectors     FFT dimensions: (  72,  72,  72)
>>>
>>>
>>>
>>> It seems like I'm facing a problem. How can I fix it, please?
>>>
>>> For the PBE0 I added the following lines to my input file in the
>>> &system block:
>>>
>>>
>>> input_dft='pbe0',
>>> nqx1 = 1, nqx2 =1, nqx3 =1,
>>> x_gamma_extrapolation = .true.
>>> exxdiv_treatment = 'gygi-baldereschi'
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> -------------------------------
>>>
>>> Salma NAIMI
>>>
>>>
>>>
>>>
>>> PhD student-Mohamed 5 University-Rabat
>>
>>
>>
>> GIUSEPPE MATTIOLI
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>> Via Salaria Km 29,300 - C.P. 10
>> I-00015 - Monterotondo Scalo (RM)
>> Mob (*preferred*) +39 373 7305625
>> Tel + 39 06 90672342 - Fax +39 06 90672316
>> E-mail: <giuseppe.mattioli at ism.cnr.it>
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX
>> (www.max-centre.eu<http://www.max-centre.eu<http://www.max-centre.eu<http://www.max-centre.eu>>)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX  
> (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>



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