[Wien] Phonopy

[Rajneesh Chaurasiya]

Dear Wien2k Users,


I want to calculate the Phonon spectra of A2BB'O6, which has the Fm3m space
group whose atomic position are
A (0.25 0.25 0.25)
B (0 0 0.5)
B' (0 0 0)
O (0 0 0.2376)
when i create the super cell and make the displacement on that atom then it
gives like this
Number of non-equivalent atoms in BP.structS-001: 80
Number of non-equivalent atoms in BP.structS-002: 80
Number of non-equivalent atoms in BP.structS-003: 52
Number of non-equivalent atoms in BP.structS-004: 52
Number of non-equivalent atoms in BP.structS-005: 80
Number of non-equivalent atoms in BP.structS-006: 52
Number of non-equivalent atoms in BP.structS-007: 80
Number of non-equivalent atoms in BP.structS-008: 52
Number of non-equivalent atoms in BP.structS-009: 80
Number of non-equivalent atoms in BP.structS-010: 80
Number of non-equivalent atoms in BP.structS-011: 52
Number of non-equivalent atoms in BP.structS-012: 52
Number of non-equivalent atoms in BP.structS-013: 80
Number of non-equivalent atoms in BP.structS-014: 80
Number of non-equivalent atoms in BP.structS-015: 80
Number of non-equivalent atoms in BP.structS-016: 80
Number of non-equivalent atoms in BP.structS-017: 80
Number of non-equivalent atoms in BP.structS-018: 80

So is it required to run the scf of all the 18 structS file?
In the case of NaCl only two structS file generate after the crating the
displacement and also the same case happens in the SrTiO3.

So please suggest me whether I am doing something is wrong?
which theory used to generate the structS file?
Why these 18 strcutS generate in my case? While i have only four different
atom.

Thank You

On Sun, May 1, 2016 at 1:11 PM, Rajneesh Chaurasiya <rajnano2012 at gmail.com>
wrote:

> Dear Gavin,
> Are you sure that after changing the space group of material it will not
> effect the phonon calculation.
> because after changing the space group of crystal structure all the atom
> position changes and calculate forces on that atoms will not be same as the
> previous one space group.
> I have verified this problem in your given examples of NaCl and SrTiO3.
>
> So can you explain this problem in more details???
>
> Thank you
>
> On Wed, Apr 27, 2016 at 2:29 PM, Rajneesh Chaurasiya <
> rajnano2012 at gmail.com> wrote:
>
>> Dear Sir,
>>
>> I have computed the phonon spectrum of example of NaCl and SrTiO3
>> successfully now when i started the new calculation. in that calculation i
>> construct the case.struct file and after initialization i make a supercell
>> (2 2 2) and create a displacement then it change change the space group.
>> initially my space group is Fm3m and after creating the displacement it
>> become C2/m. I thing some thing is happening in a unusual way so any one
>> can help?
>>
>> The procedure which i follow.
>>
>> makestruct..
>> cp init.struct BP.struct
>> init_lapw
>> phonopy --wien2k -c BP.struct -d --dim="2 2 2"
>>  at this steps the erorrs looks like...
>>
>>
>> _ __ | |__   ___  _ __   ___   _ __  _   _
>>  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>  | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>  |_|                            |_|    |___/
>>                                       1.10.0
>>
>> Python version 2.7.11
>> Creating displacements
>> Settings:
>>   Supercell: [2 2 2]
>> Spacegroup: C2/m (12)
>> Number of non-equivalent atoms in BP.structS-001: 80
>> Number of non-equivalent atoms in BP.structS-002: 80
>> Number of non-equivalent atoms in BP.structS-003: 52
>> Number of non-equivalent atoms in BP.structS-004: 52
>> Number of non-equivalent atoms in BP.structS-005: 80
>> Number of non-equivalent atoms in BP.structS-006: 52
>> Number of non-equivalent atoms in BP.structS-007: 80
>> Number of non-equivalent atoms in BP.structS-008: 52
>> Number of non-equivalent atoms in BP.structS-009: 80
>> Number of non-equivalent atoms in BP.structS-010: 80
>> Number of non-equivalent atoms in BP.structS-011: 52
>> Number of non-equivalent atoms in BP.structS-012: 52
>> Number of non-equivalent atoms in BP.structS-013: 80
>> Number of non-equivalent atoms in BP.structS-014: 80
>> Number of non-equivalent atoms in BP.structS-015: 80
>> Number of non-equivalent atoms in BP.structS-016: 80
>> Number of non-equivalent atoms in BP.structS-017: 80
>> Number of non-equivalent atoms in BP.structS-018: 80
>>
>> disp.yaml and supercells have been created.
>>                  _
>>    ___ _ __   __| |
>>   / _ \ '_ \ / _` |
>>  |  __/ | | | (_| |
>>   \___|_| |_|\__,_|
>>
>>
>>
>> --
>> Thanks & Regards
>> Rajneesh Chaurasiya
>> Junior Research Fellow
>> IIT,Jodhpur, India
>> Mob. No. +91-9584499697
>>               +91-7610950803
>>
>
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Junior Research Fellow
> IIT,Jodhpur, India
> Mob. No. +91-9584499697
>               +91-7610950803
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
              +91-7610950803
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