Re: [QE-users] users Digest, Vol 186, Issue 28

2023-01-31 Thread Lorenzo Paulatto 


On 31/01/2023 13:49, SPPU/05097P/2021 OYOMO BILL C wrote:
In my case the ph.x executable only produces 4 dynamical matrix files 
instead of 8 dynamical matrix files as expected since I am using 2x2x2 
qpoints.



That is true. 4 files contain 8 q-point

kind regards

--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
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Re: [QE-users] users Digest, Vol 186, Issue 28

2023-01-31 Thread SPPU/05097P/2021 OYOMO BILL C 
In my case the ph.x executable only produces 4 dynamical matrix files
instead of 8 dynamical matrix files as expected since I am using 2x2x2
qpoints.

On Tue, Jan 31, 2023 at 2:01 PM 
wrote:

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> Today's Topics:
>
>1. Re: How to solve Error in routine C_bands Too many bands are
>   not converged? (Paolo Giannozzi)
>2. Re: How to grnrrate complete q-points from the reduced number
>   of q-points by ph.x executable (Lorenzo Paulatto)
>
>
> --
>
> Message: 1
> Date: Mon, 30 Jan 2023 12:21:10 +0100
> From: Paolo Giannozzi 
> To: Quantum ESPRESSO users Forum ,
> AISWARYA CHANDRAN 
> Subject: Re: [QE-users] How to solve Error in routine C_bands Too many
> bands are not converged?
> Message-ID: <6c14f7b8-c07a-ba91-0eb1-58f41ac0e...@uniud.it>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
> You should first of all verify whether you have the same error with PBE.
> If so, there might be a problem in your structure; if not, it might be a
> problem with M06, which if I remember correctly is a meta-GGA
> functional. Meta-GGA functionals often produce numerical instabilities.
>
> Paolo
>
> On 1/30/23 08:00, AISWARYA CHANDRAN wrote:
> >
> > You don't often get email from aiswarya_p21000...@nitc.ac.in. Learn why
> > this is important 
> >
> >
> > __ __
> >
> > I am doing the optimization of a system of 51 atoms containing two
> > dfferent types of atoms C and N using M06 functional.I used the ONCV
> > pseudo potential for both C_ONCV_PBE-1.0.UPF and? N_ONCV_PBE- 1.0? .UPF
> >  ?for C and N respectively.But I am getting an output with the error :
> > *
> > *
> > *Error in routine C_bands*
> > *Too many bands are not converged*
> > *
> > *
> > *
> > *
> > I changed the pseudo potential for C and N as C_ONCV_PBE-1.2.UPF and
> > N_ONCV_PBE- 1.2.UPF? . Again it shows the same error
> > *
> > *
> > *Error in routine C_bands*
> > *Too many bands are not converged*
> > *
> > *
> > What is the reason behind the problem.How can I solve this ?
> > Thanks in advance
> >
> > __ __
> >
> >
> > ___
> > The Quantum ESPRESSO community stands by the Ukrainian
> > people and expresses its concerns about the devastating
> > effects that the Russian military offensive has on their
> > country and on the free and peaceful scientific, cultural,
> > and economic cooperation amongst peoples
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> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> --
>
> Message: 2
> Date: Mon, 30 Jan 2023 12:38:47 +0100
> From: Lorenzo Paulatto 
> To: 
> Subject: Re: [QE-users] How to grnrrate complete q-points from the
> reduced number of q-points by ph.x executable
> Message-ID: 
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> On 1/30/23 05:46, SPPU/05097P/2021 OYOMO BILL C wrote:
> >
> > Hello ,
> >
> > When I run ph. x, it generates 4 q-points, and in the output, I have
> > only dyn0, dyn1, dyn3 and dyn4. My request is to suggest a way to go
> > out of this problem so that I can obtain all complete 8 q-points from
> > the reduced number of q-points. How do I use the ?q2qstqr.x executable
> > to do this?
> >
>
> In a normal phonon calculation, all the points are generated. Each
> dynamical matrix file contains all the q-point that form a star (i.e.
> more than one, just scroll down). Using q2qstar is only necessary if for
> some reason you only have one q-point, in this case the syntax is
>
> q2qstar.x dynfile
>
> hth
>
>
> >
> > ___
> > The Quantum ESPRESSO community stands by the Ukrainian
> > people and expresses its concerns about the devastating
> > effects that the Russian military offensive has on their
> > country and on the free and peaceful scientific, cultural,
> > and economic cooperation amongst peoples
> > ___
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing listus...@lists.quantum-espresso.org
>