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

[Antonio Crepaldi]

Dear Dr. Paulatto,

Thank you for your reply. Yes, the material has around 1 eV bandgap

highest occupied, lowest unoccupied level (ev):     2.3138    3.3309


AC

-- Department of Physics "Aldo Moro" University of Bari

Il giorno mer 9 feb 2022 alle ore 09:42 Lorenzo Paulatto <
lorenzo.paulatto at sorbonne-universite.fr> ha scritto:

> 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>
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
> 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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