[Wien] Phonopy

[Gavin Abo]

initially my space group is Fm3m => Phonopy needs case.struct with P 
lattice to work correctly  [1, 2].

[1] https://sourceforge.net/p/phonopy/mailman/message/25001819/
[2] http://atztogo.github.io/phonopy/wien2k.html

On 4/27/2016 2:59 AM, Rajneesh Chaurasiya 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
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