[Wien] Fwd: Phonopy

[Peter Blaha]

Did you check what phonopy prints at the very end ????

 > 2.scf does not contain necessary information.
 > Plese check if there are "FGL" lines with
 > "total forces" are required.

Nobody can guess what happened, without more details.

PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS  ???

Remember Phonopy wants P cells only (no F), and in addition in some 
cases we had problems with hexagonal cases (but others as yours, namely 
to few displacements and thus wrong phonons....)


On 06/14/2016 10:38 AM, GOUTAM KUMAR GUPTA wrote:
> 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*
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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