On 1/29/24 11:26, Chirantan Pramanik wrote:
'Error in routine phq_readin (1): Wrong nmix_ph'
there is no such error anywhere in the phonon code
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
up the phonon calculation will help me a lot.
Regards,
Chirantan
From: users on behalf of Lorenzo
Paulatto
Sent: Tuesday, January 23, 2024 10:02 AM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Phonon calculation does not converge
Marzari via users
Sent: Tuesday, January 23, 2024 10:09 AM
To: Quantum ESPRESSO users Forum
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
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
Sent from a tiny keyboard...
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
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
