[QE-users] QE 6.4 - ions section with calculation=relax is showing Warning Message

[Paolo Giannozzi]

On Tue, Dec 17, 2019 at 1:22 PM Andrea Ferretti <andrea.ferretti at nano.cnr.it>
wrote:

>
> Dear B.Arunachalam,
>
> from what I can understand, calculation='relax'   needs to be set in the
> &CONTROL namelist, which then triggers the &IONS namelist to be read and
> not ignored (as reported).
>

exactly so. In addition, these options are supported only in CP, not in the
self-consistent code:

ion_velocities='zero',
ion_radius(1)=1.0,
ion_damping=0.01

Paolo

hope it helps
> take care
> Andrea
>
> >
> > I would like to know whether QE 6.4 supports the following section,
> >
> > &ions
> > calculation='relax'
> > ion_dynamics='damp',
> > ion_velocities='zero',
> > ion_radius(1)=1.0,
> > ion_damping=0.01
> >
> >
> > Command to Run : pw.x < pt.relax.in
> >
> > If i include the above section, I am getting the following warning
> message,
> > Warning: card &IONS ignored
> > Warning: card CALCULATION='RELAX' ignored
> > Warning: card ION_DYNAMICS='DAMP', ignored
> > Warning: card ION_VELOCITIES='ZERO', ignored
> > Warning: card ION_RADIUS(1)=1.0, ignored
> > Warning: card ION_DAMPING=0.01 ignored
> > Warning: card / ignored
> >
> > Kindly suggest me the solution to fix the error.
> >
> > Thanks and Regards,
> > B.Arunachalam
> >
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> --
> Andrea Ferretti, PhD
> S3 Center, Istituto Nanoscienze, CNR
> via Campi 213/A, 41125, Modena, Italy
> Tel: +39 059 2055322;  Skype: andrea_ferretti
> URL: http://www.nano.cnr.it
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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
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