[Wien] Fwd: Phonopy

[GOUTAM KUMAR GUPTA]

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>
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*
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>                                       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    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160614/aa641327/attachment.html>
-------------- next part --------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html