Re: [Phonopy-users] Phonon symmetry analysis for the space Spacegroup: R-3c (167)

[Mostafa Y. <myo...@mi...>]

Thank you for your reply, Dr. Togo.  I'm using the Spectral Active Modes utility from BIlbao 
http://www.cryst.ehu.es/rep/sam.html
After entring the space group (167) and Wyckoff Positions (6a,6b, 18e)  , I can get the character table. Below the table there is a link to matrix form of the irreducible representations. I'm unable to relate the 12 matrices on Bilbao server to those printed by phonopy output. For example from Bilbao server the following xyz form
x-y,-y,-z	
	corresponds to the followintg matrix
1	-1	0
0	-1	0
0	0	-1

but I'm unable to see the corresponding one in phonopy output shown in my previous message.


Best Regards,
Mostafa
________________________________________
From: Atsushi Togo [atz...@gm...]
Sent: Monday, September 28, 2015 9:27 PM
To: phonopy-users
Subject: Re: [Phonopy-users] Phonon symmetry analysis for the space Spacegroup: R-3c (167)

Hi,

There are many features in Bilbao crystallographic server. What do you mean?

Togo


On Tue, Sep 29, 2015 at 9:47 AM, Mostafa Youssef <myo...@mi...> wrote:
> Dear all,
>
> I did phonon calculations at Gamma point on FeCO3 using density functional purtupation thoery in VASP.   I tried to analyze the symmtry of phonons using phonopy (v. 1.9.6.2) and I obtained:
>
> Supercell:  [1 1 1]
> Spacegroup:  R-3c (167)
> Database for this point group is not preprared.
>
> I tried to use Bilbao server but could not relate the matrices printed out by phonopy to those representing the symmetry opetaions on the server.
>
> >From phonopy I get:
>
> -------------------------------
>   Irreducible representations
> -------------------------------
> q-point: [ 0.  0.  0.]
> Point group: -3m
>
> Original rotation matrices:
>
>      1         2         3         4         5         6
>  --------  --------  --------  --------  --------  --------
>   1  0  0  -1  0  0   0  0  1   0  0 -1   0  1  0   0 -1  0
>   0  1  0   0 -1  0   1  0  0  -1  0  0   0  0  1   0  0 -1
>   0  0  1   0  0 -1   0  1  0   0 -1  0   1  0  0  -1  0  0
>
>      7         8         9        10        11        12
>  --------  --------  --------  --------  --------  --------
>  -1  0  0   1  0  0   0  0 -1   0  0  1   0 -1  0   0  1  0
>   0  0 -1   0  0  1   0 -1  0   0  1  0  -1  0  0   1  0  0
>   0 -1  0   0  1  0  -1  0  0   1  0  0   0  0 -1   0  0  1
>
> Transformation matrix:
>
>  1.000  1.000  0.000
>  0.000  1.000  2.000
>  2.000 -2.000  1.000
>
> Rotation matrices by transformation matrix:
>
>      1         2         3         4         5         6
>  --------  --------  --------  --------  --------  --------
>   1  0  0  -1  0  0   1 -1  1  -1  1 -1   0  1  1   0 -1 -1
>   0  1  0   0 -1  0   1 -1  0  -1  1  0   0  0  1   0  0 -1
>   0  0  1   0  0 -1   0  1  0   0 -1  0   1 -1  0  -1  1  0
>
>      7         8         9        10        11        12
>  --------  --------  --------  --------  --------  --------
>   0 -1  0   0  1  0  -1  1  0   1 -1  0   0  0 -1   0  0  1
>  -1  0  0   1  0  0  -1  1 -1   1 -1  1   0 -1 -1   0  1  1
>  -1  1 -1   1 -1  1   0 -1 -1   0  1  1  -1  0  0   1  0  0
>
> Is there certain relation I'm missig between the above printed matrices and those on Bilbao server?  I appreciate your help and please excuse my limited knowledge in group theorical analysis.
>
> The poscar I used is for the primitive cell and reads:
> Sedirite FeCO3
>    1.0000000000000
>      5.7950000000000000    0.0000000000000000    0.0000000000000000
>      3.8963660000000000    4.2895640000000000    0.0000000000000000
>      3.8963660000000000    1.7245980000000000    3.9276100000000000
>  Fe  C  O
>  2   2  6
> Direct
> 0.00000  0.00000  0.00000
> 0.50000  0.50000  0.50000
> 0.25000  0.25000  0.25000
> 0.75000  0.75000  0.75000
> 0.52000  0.98000  0.25000
> 0.48000  0.02000  0.75000
> 0.98000  0.25000  0.52000
> 0.02000  0.75000  0.48000
> 0.25000  0.52000  0.98000
> 0.75000  0.48000  0.02000
>
>
> Regards,
> Mostafa
> MIT
>
>
>
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--
Atsushi Togo
http://atztogo.github.com/
atz...@gm...

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