The calculation of Site potential and Madelung potential

[DAICHI KATO]

Hello,

I tried to calculate Madelung potential, but no output appeared.

In the past, I succeeded in calculation of Madelung potential in above way. 

But I failed today using the latest version of VESTA.

What I did is 

Utilities  --> Site Potentials and Madelung Energy

Enter 0.9Å for Radius of ionic sphere 

Enter 3Å for Reciprocal-space range

I really want to get site potential of my compound.

Does anybody knows how to solve this?

Best,

Daichi

One of the cif file I used for the calculation is as follows;

data_65089-ICSD

#c2015 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 

#Commerce on behalf of the United States.  All rights reserved.

_database_code_ICSD                65089

_audit_creation_date               1989/06/19

_audit_update_record               2003/10/01

_chemical_name_systematic          'Strontium Titanate'

_chemical_formula_structural       'Sr (Ti O3)'

_chemical_formula_sum              'O3 Sr1 Ti1'

_chemical_name_mineral             Tausonite

_publ_section_title

;

Structural characteristics of Sr1-x Lax Ti O3+d as a function of 

oxygen partial pressure at 1400 deg. C

;

loop_

_citation_id

_citation_journal_abbrev

_citation_year

_citation_journal_volume

_citation_page_first

_citation_page_last

_citation_journal_id_ASTM

primary 'Journal of Applied Physics' 1989 65 1492 1498 JAPIAU

2 'Phase Transition' 1992 38 127 220 PHTRDP

_publ_author_name

;

Howard, S.A.;Yau, J.K.;Anderson, H.U.

;

_cell_length_a                     3.9048

_cell_length_b                     3.9048

_cell_length_c                     3.9048

_cell_angle_alpha                  90.

_cell_angle_beta                   90.

_cell_angle_gamma                  90.

_cell_volume                       59.54

_cell_formula_units_Z              1

_symmetry_space_group_name_H-M     'P m -3 m'

_symmetry_Int_Tables_number        221

loop_

_symmetry_equiv_pos_site_id

_symmetry_equiv_pos_as_xyz

  1 'z, y, -x'

  2 'y, x, -z'

  3 'x, z, -y'

  4 'z, x, -y'

  5 'y, z, -x'

  6 'x, y, -z'

  7 'z, -y, x'

  8 'y, -x, z'

  9 'x, -z, y'

 10 'z, -x, y'

 11 'y, -z, x'

 12 'x, -y, z'

 13 '-z, y, x'

 14 '-y, x, z'

 15 '-x, z, y'

 16 '-z, x, y'

 17 '-y, z, x'

 18 '-x, y, z'

 19 '-z, -y, -x'

 20 '-y, -x, -z'

 21 '-x, -z, -y'

 22 '-z, -x, -y'

 23 '-y, -z, -x'

 24 '-x, -y, -z'

 25 '-z, -y, x'

 26 '-y, -x, z'

 27 '-x, -z, y'

 28 '-z, -x, y'

 29 '-y, -z, x'

 30 '-x, -y, z'

 31 '-z, y, -x'

 32 '-y, x, -z'

 33 '-x, z, -y'

 34 '-z, x, -y'

 35 '-y, z, -x'

 36 '-x, y, -z'

 37 'z, -y, -x'

 38 'y, -x, -z'

 39 'x, -z, -y'

 40 'z, -x, -y'

 41 'y, -z, -x'

 42 'x, -y, -z'

 43 'z, y, x'

 44 'y, x, z'

 45 'x, z, y'

 46 'z, x, y'

 47 'y, z, x'

 48 'x, y, z'

loop_

_atom_type_symbol

_atom_type_oxidation_number

O2- -2

Sr2+ 2

Ti4+ 4

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_occupancy

_atom_site_attached_hydrogens

_atom_site_B_iso_or_equiv

Sr1 Sr2+ 1 a 0 0 0 1. 0 0.3426 

Ti1 Ti4+ 1 b 0.5 0.5 0.5 1. 0 0.1821 

O1 O2- 3 c 0 0.5 0.5 1. 0 0 

#End of data_65089-ICSD