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I am having the following error while converting the CIF file of a hypothetical crystal into an input file for Quantum espresso.

Traceback (most recent call last):
  File "/usr/local/bin/cif2cell", line 1574, in <module>
    docstring = StandardDocstring()
  File "/usr/local/bin/cif2cell", line 1021, in StandardDocstring
    tmpstring2 += ". Reference number : "+ref.databasecode
TypeError: must be str, not NoneType

This is the CIF file:

# CIF file created by FINDSYM, version 7.1.3

data_findsym-output
_audit_creation_method FINDSYM

_cell_length_a    2.7061000000
_cell_length_b    4.4190100000
_cell_length_c    4.6871000000
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
_cell_volume      56.0496680665

_symmetry_space_group_name_H-M "P m m n :2"
_symmetry_Int_Tables_number 59
_space_group.reference_setting '059:-P 2ab 2a'
_space_group.transform_Pp_abc a,b,c;0,0,0

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,-z
3 -x,y+1/2,-z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x+1/2,y,z
7 x,-y+1/2,z
8 x+1/2,y+1/2,-z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
Fe1 Fe   2 a 0.25000 0.25000 -0.08333 1.00000 0,0,Dz 
Al1 Al   2 b 0.25000 0.75000 0.58333  1.00000 0,0,Dz 

# end of cif

I have tried the answer given on this platform regarding this problem, but it did not work.

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  • 2
    $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community Bot
    Jun 4, 2023 at 13:53
  • 1
    $\begingroup$ insert your input file to know the problem, please? $\endgroup$ Jun 5, 2023 at 17:34
  • $\begingroup$ I have edited the question and provided the cif file in the questions. Thank you very much for the response. $\endgroup$ Jun 8, 2023 at 13:31

1 Answer 1

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I used the exact same input CIF file your provided and it worked successfully on my machine. This is the command I gave to my machine:

abdul@ubuntu20:~/tmp$ cif2cell your_cif_file.cif 

It gave me the following output:

CIF2CELL 2.0.0
2023-06-15 10:45
Output for None

 BIBLIOGRAPHIC INFORMATION
Failed to get author information, No journal information 
 INPUT CELL INFORMATION
Symmetry information:
Orthorhombic crystal system.
Space group number     : 59
Hall symbol            : -P 2ab 2a
Hermann-Mauguin symbol : Pmmn:2

Lattice parameters:
          a           b           c 
  2.7061000   4.4190100   4.6871000 
      alpha        beta       gamma 
 90.0000000  90.0000000  90.0000000 
Representative sites :
Atom           a1          a2          a3 
Fe      0.2500000   0.2500000  -0.0833300
Al      0.2500000   0.7500000   0.5833300

 OUTPUT CELL INFORMATION
Symmetry information:
Orthorhombic crystal system.
Space group number     : 59
Hall symbol            : -P 2ab 2a
Hermann-Mauguin symbol : Pmmn:2

Bravais lattice vectors :
  1.0000000   0.0000000   0.0000000 
  0.0000000   1.6329810   0.0000000 
  0.0000000   0.0000000   1.7320498 
All sites, (lattice coordinates):
Atom           a1          a2          a3 
Fe      0.2500000   0.2500000   0.9166700
Fe      0.7500000   0.7500000   0.0833300
Al      0.2500000   0.7500000   0.5833300
Al      0.7500000   0.2500000   0.4166700

Unit cell volume  :  56.0496681 A^3
Unit cell density :   2.9554502 u/A^3 =  33.1183931 g/cm^3

I installed cif2cell using pip3 by running the command:

abdul@ubuntu20:~/tmp$ pip install cif2cell. I am using Python 3.8.10.

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  • $\begingroup$ Thanks. I am using quantum mobile in the virtual box. I have installed another version of quantum mobile. Let's see if it might work there. $\endgroup$ Jun 17, 2023 at 7:53
  • $\begingroup$ @MohammadBakhsh Did that work? $\endgroup$ Jun 17, 2023 at 14:17
  • $\begingroup$ I installed the new version of Quantum mobile. It worked there. Thanks $\endgroup$ Jun 19, 2023 at 7:09

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