[Wien] CIF file gives wrong nearest neighbor distances

[Peter Blaha]

Probably you should update your WIEN2k code.

The current cif2struct gives a Hex lattice with 3x volume and correct
distances. During init_lapw sgroup will reduce the cell correctly to
an R setting.

Matthew Xia schrieb:
> Hello,
>   I am a new user of Wien2K. I am trying to calculate the bandstructure 
> for Bismuth, and I have generated the struct file using the CIF from the 
> ICSD. However, after running nn it gives me a nearest neighbor distance 
> of 2.005 bohr instead of the correct value of 5.79 bohr. Could someone 
> please tell me what might be the cause of the problem?
> 
> Thank you.
> Sincerely yours,
> Matthew
> 
> The CIF file I used was:
> data_64704-ICSD
> _database_code_ICSD                64704
> _audit_creation_date               1997-11-10
> _chemical_name_systematic
> 'Bismuth'
> _chemical_formula_structural      
> 'Bi'
> _chemical_formula_sum             
> 'Bi1'
> _publ_section_title               
> 'Bi1'
> loop_
> _citation_id
> _citation_journal_abbrev
> _citation_year
> _citation_journal_volume
> _citation_page_first
> _citation_page_last
> _citation_journal_id_ASTM
> primary 'Acta Crystallographica (1,1948-23,1967)' 1962 15 865 872 ACCRA9
> loop_
> _publ_author_name
> Cucka, P.;Barrett, C.S.
> _cell_length_a                     4.535(2)
> _cell_length_b                     4.535(2)
> _cell_length_c                     11.814(6)
> _cell_angle_alpha                  90.
> _cell_angle_beta                   90.
> _cell_angle_gamma                  120.
> _cell_volume                       210.4201
> _cell_formula_units_Z              6
> _symmetry_space_group_name_H-M     'R -3 m'
> _symmetry_Int_Tables_number        166
> _refine_ls_R_factor_all            0.029
> loop_
> _symmetry_equiv_pos_site_id
> _symmetry_equiv_pos_as_xyz
>    1   'x-y, -y, -z'
>    2   '-x, -x+y, -z'
>    3   'y, x, -z'
>    4   'x-y, x, -z'
>    5   'y, -x+y, -z'
>    6   '-x, -y, -z'
>    7   '-x+y, y, z'
>    8   'x, x-y, z'
>    9   '-y, -x, z'
>   10   '-x+y, -x, z'
>   11   '-y, x-y, z'
>   12   'x, y, z'
>   13   'x-y+2/3, -y+1/3, -z+1/3'
>   14   '-x+2/3, -x+y+1/3, -z+1/3'
>   15   'y+2/3, x+1/3, -z+1/3'
>   16   'x-y+2/3, x+1/3, -z+1/3'
>   17   'y+2/3, -x+y+1/3, -z+1/3'
>   18   '-x+2/3, -y+1/3, -z+1/3'
>   19   '-x+y+2/3, y+1/3, z+1/3'
>   20   'x+2/3, x-y+1/3, z+1/3'
>   21   '-y+2/3, -x+1/3, z+1/3'
>   22   '-x+y+2/3, -x+1/3, z+1/3'
>   23   '-y+2/3, x-y+1/3, z+1/3'
>   24   'x+2/3, y+1/3, z+1/3'
>   25   'x-y+1/3, -y+2/3, -z+2/3'
>   26   '-x+1/3, -x+y+2/3, -z+2/3'
>   27   'y+1/3, x+2/3, -z+2/3'
>   28   'x-y+1/3, x+2/3, -z+2/3'
>   29   'y+1/3, -x+y+2/3, -z+2/3'
>   30   '-x+1/3, -y+2/3, -z+2/3'
>   31   '-x+y+1/3, y+2/3, z+2/3'
>   32   'x+1/3, x-y+2/3, z+2/3'
>   33   '-y+1/3, -x+2/3, z+2/3'
>   34   '-x+y+1/3, -x+2/3, z+2/3'
>   35   '-y+1/3, x-y+2/3, z+2/3'
>   36   'x+1/3, y+2/3, z+2/3'
> loop_
> _atom_type_symbol
> _atom_type_oxidation_number
> Bi0+     0.
>  loop_
> _atom_site_label
> _atom_site_type_symbol
> _atom_site_symmetry_multiplicity
> _atom_site_Wyckoff_symbol
> _atom_site_fract_x
> _atom_site_fract_y
> _atom_site_fract_z
> _atom_site_B_iso_or_equiv
> _atom_site_occupancy
> Bi1 Bi0+ 6 c 0 0 0.23400(2) 0.0 1.
> loop_
> _atom_site_aniso_label
> _atom_site_aniso_type_symbol
> _atom_site_aniso_U_11
> _atom_site_aniso_U_22
> _atom_site_aniso_U_33
> _atom_site_aniso_U_12
> _atom_site_aniso_U_13
> _atom_site_aniso_U_23
> Bi1 Bi0+ 0.321 0.321 0.321 0 0 0
> #End of data_64704-ICSD
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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