[Wien] Fwd: Phonopy

[GOUTAM KUMAR GUPTA]

Dear Luis,

I gave the command for fornce minimization
run -fc 0.1

thank you

On Tue, Jun 14, 2016 at 5:05 PM, Luis Ogando <lcodacal at gmail.com> wrote:

> Dear Dr. Gupta,
>
>    When you calculated the energy for each one of the supercells generated
> by phonopy, did you use the "-fc" option for force convergence in the
> "run_lapw" command ?
>    All the best,
>                 Luis
>
>
>
> 2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA <pg201381002 at iitj.ac.in>:
>
>> 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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>>
>
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-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
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