[Wien] Fwd: Phonopy

GOUTAM KUMAR GUPTA pg201381002 at iitj.ac.in
Tue Jun 14 10:38:10 CEST 2016


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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