On Tue, Dec 17, 2019 at 1:22 PM Andrea Ferretti <andrea.ferre...@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 > > > ------------------------------------------------------------------------------------------------------------ > > [ 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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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