[Wien] Fwd: Phonopy
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Jun 14 14:13:53 CEST 2016
phonopy (and I) has asked you if at the end of the file 2.scf there are
lines (for all atoms) with
:FGL0xx ...... total
where xx referes to atom-numbers.
Yes or no ?
On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote:
> Dear Sir,
>
> We are using the wurzite (structure) of ZnS.
> I know that phonopy want primitive cell so i choose the P cell only.
> Yes, we have mailed the infromation which the phonopy print after the
> last command line
> that is
> mbeshst 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.
> _
> ___ _ __ __| |
> / _ \ '_ \ / _` |
> | __/ | | | (_| |
> \___|_| |_|\__,_|
>
> In addition, i also checked the scf file fo each struct file which is
> looking good as per knowledge. in the last of the scf file gives the sum
> of forces.
>
> thank you
>
>
>
>
> On Tue, Jun 14, 2016 at 3:18 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at
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>
>
>
> --
> *Goutam Kumar Gupta*
> *Mob:8561995547*
>
>
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> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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