[QE-users] Phonon calculation does not converge

[Chirantan Pramanik]

I am using SSSP Precision (version 1.3.0). Thank you for the details, I was using cutoff_wfc= 60 but the table says 75 Ry for O which is the highest among all the atoms in my system. I am rerunning the relax calculations.
I chose 60 for O checking the corresponding convergence tests for O.pbe-n-kjpaw_psl.0.3.1.UPF but now I notice that the O pseudopotential file is O.pbe-n-kjpaw_psl.0.1.UPF (which seems not tested in the link: https://www.materialscloud.org/discover/sssp/plot/precision/O). Are they the same?

Also, SSSP precision pseudopotential files are different types across the elements. For example, O and C are paw, Ca is ussp. I was curious about the combinations for any material as I was using BURAI previously which would notify if the types of pseudopotentials are different.

Thanks,
Chirantan Pramanik

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Nicola Marzari via users <users at lists.quantum-espresso.org>
Sent: Tuesday, January 23, 2024 10:09 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Phonon calculation does not converge


Out of curiosity, wouldn’t a low cutoff (not that one should use it) miss a ghost state (that is very localized)?

In passing, sssp pseudos are tested re not having ghosts, and have default suggested cutoffs. Just make sure you use the latest version 1.3

Nicola

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On 23 Jan 2024, at 09:02, Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr> wrote:



The calculation is not only not converging, it is actually diverging. Changing alpha_mix and increasing nmix_ph can help, but it may also indicate something wrong with the calculation. I.e. a metal treated as semiconductor, or a ghost in the pseudopotential (which may be likely if you use norm-conservig cutoff with an ultrasoft dataset)

hth


On 1/23/24 08:47, Chirantan Pramanik wrote:
Hello All,

I was running Phonon for a few systems of carbonate minerals for a long time. Recently I used SSSP pseudopotential for PBE and faced a problem like the one pasted below. Optimization and SCF calculations are properly done. But phonon calculation is not converging. Please help. I think changing alpha_mix can be useful, but for my stable and optimized system, it should converge easily.

section from ph.x output:

      iter #  97 total cpu time :  1799.1 secs   av.it.:  84.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.595E+08

      iter #  98 total cpu time :  1822.7 secs   av.it.:  92.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.870E+10

      iter #  99 total cpu time :  1846.5 secs   av.it.:  92.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.585E+10

      iter # 100 total cpu time :  1869.3 secs   av.it.:  88.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.897E+09

     End of self-consistent calculation

     No convergence has been achieved


Please help in this regard.

Thanks and Regards,
Chirantan

Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth and Planetary Sciences
Weizmann Institute of Science
Rehovot, Israel



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