[QE-users] Phonon SCF does not converge with semicore pseudopotentials

[Lorenzo Paulatto]

Did you check the electronic bands structure? Is it actually an insulator, as you are treating it?

hth
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/0?redirect=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) - https://anharmonic.github.io/ (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/1?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
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On Feb 9 2022, at 8:50 am, Antonio Crepaldi <antonio.crepaldi.lanza at gmail.com> wrote:
> Dear QE developers and users,
>
> I'm currently trying to compute the phonon dispersion of a MoTe2 bilayer with QE 6.8. I'm using the stringent accuracy, FR pseudopotentials from PseudoDojo, which contain semicore states for Te as well.
> I'm using vdW-DFT as vdw-df2-b86r.
> I've carefully optimized the cell and the atomic position, however the scf in the phonon calculation does not converge. In fact, it seems to diverge straight away:
>
> > Electric Fields Calculation
> > iter # 1 total cpu time : 118.9 secs av.it (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/2?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: 10.2
> > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 4.707E-01
> > iter # 2 total cpu time : 150.1 secs av.it (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/3?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: 9.8
> > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.742E+01
> > iter # 3 total cpu time : 170.5 secs av.it (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/4?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: 4.8
> > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.238E+01
> > iter # 4 total cpu time : 190.2 secs av.it (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/5?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: 4.5
> > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.133E+01
> > iter # 5 total cpu time : 210.5 secs av.it (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/6?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: 4.8
> > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 3.608E+00
> > iter # 6 total cpu time : 227.5 secs av.it (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/7?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: 3.3
> > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 4.009E+00
> > iter # 7 total cpu time : 256.9 secs av.it (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/8?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: 9.3
> > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 6.845E+01
> > iter # 8 total cpu time : 277.9 secs av.it (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/9?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: 5.2
> > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 4.813E+01
> > iter # 9 total cpu time : 297.8 secs av.it (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/10?redirect=http%3A%2F%2Fav.it&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D).: 4.8
> > thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.080E+02
>
>
> I've tried to reduce the alpha_nmix to 0.4 and 0.2 but it did not help.
> The same calculation, with proper parameters but with pseudopotentials without semicore states does not give any problem.
> You can download the input and output file, as well as the pseudopotentials at the following link
>
> https://www.dropbox.com/sh/zw2db8q8loczz02/AACmax-Dby-9JqZjnm1QW_LWa?dl=0 (https://link.getmailspring.com/link/0161E17E-5BE4-499A-80CB-610BA9C07302@getmailspring.com/11?redirect=https%3A%2F%2Fwww.dropbox.com%2Fsh%2Fzw2db8q8loczz02%2FAACmax-Dby-9JqZjnm1QW_LWa%3Fdl%3D0&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
>
> Do you have any suggestions?
> Thank you very much for your kind help!
> Best,
>
> Antonio Crepaldi-Lanza
>
> -- Department of Physics "Aldo Moro" University of Bari
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