PAW carbon surface energy calculation diverges

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

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zanto
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Joined: Fri Jun 11, 2021 12:23 pm

PAW carbon surface energy calculation diverges

Post by zanto » Mon Jun 14, 2021 8:39 am

Dear everyone,

I am trying to compute surface energy of carbon diamond structure (111) using PAW pseudopotential taken from http://www.pseudo-dojo.org/ (Type PAW (JTH v1.0), XC PBE). Everything is ok until I have 18 layers of C(111) or more with vacuum (does not matter how many angstroms of vacuum). Every computation is then oscillating and diverges. The same issue is also for WC(0001) in hexagonal structure. Everything works fine for both structures with NC SR (ONCVPSP v0.4.1), XC PBE pseudopotencial. Input and output files are attached.

viewtopic.php?f=10&t=5393
I found this issue where was told that abinit is not ready for !! DFTP !! and GGA PAW pseudopotentials and there is a problem even with LDA when structure is 2D. Can this be the same problem?

Thank you

zanto
Attachments
dia.in
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dia.out
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