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

[Giuseppe Mattioli]

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>