[QE-users] Are my PBE0 calculations running correctly?
NAIMI SALMA
salma_naimi at um5.ac.ma
Thu Mar 2 13:09:04 CET 2023
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>
>
> _______________________________________________
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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
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