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

[Andrea Ferretti]

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).

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
> ------------------------------------------------------------------------------------------------------------
> [ C-DAC is on Social-Media too. Kindly follow us at:
> Facebook: https://www.facebook.com/CDACINDIA & Twitter: @cdacindia ]
>
> This e-mail is for the sole use of the intended recipient(s) and may
> contain confidential and privileged information. If you are not the
> intended recipient, please contact the sender by reply e-mail and destroy
> all copies and the original message. Any unauthorized review, use,
> disclosure, dissemination, forwarding, printing or copying of this email
> is strictly prohibited and appropriate legal action will be taken.
> ------------------------------------------------------------------------------------------------------------
>
>

-- 
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