[ase-users] [gpaw-users] non standard crystal structures in band_Structure()

[Simon Lamowski]

Hi!

It seems that your question is better suited for the ASE users mailing list.

I am not really an expert for this part of the code, but since noone
want to answer I try: Your ase_cell vectors are not right-handed, which
is often a convention for coordinate systems.

Do you know if your system is right handed in the original
QuantumEspresso output?

Best regards,

Simon Lamowski



On 06-04-2018 16:12, Marco Di Gennaro via gpaw-users wrote:
> Good morning,
> 
> I am encountering problems for to use the ASE-recognized cell
> to obtain info such as the crystal structure or the k-path.
> Please find attached the pw output file I am trying to analyze
> and below a minimal script that reproduces my error.
> 
> Thanks
> MDG
> 
>>>> import ase
>>>> import ase.io.trajectory
>>>> from ase.dft.kpoints import get_special_points
>>>> ase_obj  = ase.io.read( 'pw.log', index = -1 , format='espresso-out' )
>>>> ase_cell = ase_obj.get_cell()
>>>> print( ase_cell )
> [[ 5.67611918 -5.67611918  5.02450486]
>  [ 5.67611918  5.67611918  5.02450486]
>  [-5.67611918 -5.67611918  5.02450486]]
>>>> crys_struc = ase.geometry.crystal_structure_from_cell( ase_cell )
> Traceback (most recent call last):
>   File "<stdin>", line 1, in <module>
>   File
> "/users/mdigenna/anaconda3/lib/python3.6/site-packages/ase/geometry/cell.py",
> line 190, in crystal_structure_from_cell
>     return crystal_structure_from_cell(cell, niggli_reduce=False)
>   File
> "/users/mdigenna/anaconda3/lib/python3.6/site-packages/ase/geometry/cell.py",
> line 191, in crystal_structure_from_cell
>     raise ValueError('Cannot find crystal structure')
> ValueError: Cannot find crystal structure
>>>> points   = get_special_points( ase_cell )
> Traceback (most recent call last):
>   File "<stdin>", line 1, in <module>
>   File
> "/users/mdigenna/anaconda3/lib/python3.6/site-packages/ase/dft/kpoints.py",
> line 287, in get_special_points
>     latt = crystal_structure_from_cell(rcell, niggli_reduce=False)
>   File
> "/users/mdigenna/anaconda3/lib/python3.6/site-packages/ase/geometry/cell.py",
> line 191, in crystal_structure_from_cell
>     raise ValueError('Cannot find crystal structure')
> ValueError: Cannot find crystal structure
>>>>
> 
> 
> 
> *Marco Di Gennaro*, Dr.
> Nccr MARVEL - University of Basel
> Phone +41 61 267 3846
> Klingelbergstrasse 80, Office 5.10
> 
> 
> 
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
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> 

-- 
Simon Lamowski
PhD student
AG Pauly

visitor address:
University of Konstanz
Department of Physics
Universitätsstraße 10
Room Z1018
D-78464 Konstanz
Germany

postal address:
Simon Lamowski
University of Konstanz
Department of Physics
P.O. Box 699
D-78457 Konstanz
Germany

Phone:  +49 (0) 7531 88 3827
email: simon.lamowski at uni-konstanz.de

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