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@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
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@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@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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--
*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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
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