[Wien] Phonopy

[Rajneesh Chaurasiya]

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
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