[Wien] Fwd: Phonopy

[Luis Ogando]

Dear Dr. Gupta,

   When you calculated the energy for each one of the supercells generated
by phonopy, did you use the "-fc" option for force convergence in the
"run_lapw" command ?
   All the best,
                Luis



2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA <pg201381002 at iitj.ac.in>:

> Dear sir
> I  want to calculate the phonon spectrum of ZnS using the phonopy 1.10.0.
> so in this order, i  followed these steps:
> mkstruct
> init_lapw
> phonopy --wien2k -c ZnS.struct -d --dim="2 2 2"
> so it generate the four files
> ZnS.structS-001
> ZnS.structS-002
> ZnS.structS-003
> ZnS.structS-004
> after this process, i calculated the scf file of each struct file by
> making directory of each struct file separetly then copy into the ZnS
> directory then i would like to compute the total force so i gave the
> command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf "
>  which showing the following error
>
> [ambeshst at IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
>         _
>   _ __ | |__   ___  _ __   ___   _ __  _   _
>  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>  | |_) | | | | (_) | | | | (_) || |_) | |_| |
>  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>  |_|                            |_|    |___/
>                                       1.10.0
>
> **********************************************************
> ****    Wien2k FORCE_SETS support is experimental.    ****
> ****        Your feedback would be appreciated.       ****
> **********************************************************
> It is assumed that there is no symmetrically-equivalent atoms in
> '1.scf' at wien2k calculation.
>
> Drift force of 1.scf
>   0.00053796  -0.00033949  -0.08833666
> This drift force was subtracted from forces.
> 2.scf does not contain necessary information.
> Plese check if there are "FGL" lines with
> "total forces" are required.
> FORCE_SETS could not be created.
>                  _
>    ___ _ __   __| |
>   / _ \ '_ \ / _` |
>  |  __/ | | | (_| |
>   \___|_| |_|\__,_|
>
> --
> *Goutam Kumar Gupta*
> *Mob:8561995547*
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160614/7f7f727e/attachment.html>
-------------- next part --------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html