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@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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--
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--------------------------------------------------------------------------
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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