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

[NAIMI SALMA]

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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