[Wien] core electrons leaking out of MT-sphere

[Christine Frayret]

Dear Lyudmila,



Thank you for reply. Please find below the structural data I have taken for
this calculation along with the enclosed initial struct file I used.



Chadeyron, G. et al, Journal of Solid State Chemistry 1997 128 261



_cell_length_a                     3.776(1)

_cell_length_b                     3.776(1)

_cell_length_c                     8.806(4)

_cell_angle_alpha                  90.

_cell_angle_beta                   90.

_cell_angle_gamma                  120.

_cell_volume                       108.74

_cell_formula_units_Z              2

_symmetry_space_group_name_H-M     'P 63/m'

_symmetry_Int_Tables_number        176




Atom positions:



Y1 Y3+ 2 b 0 0 0 1. 0 0

O1 O2- 4 f 0.6667 0.3333 0.1103(7) 1. 0 0

O2 O2- 6 h 0.774(4) 0.881(4) 0.25 0.333 0 0

B1 B3+ 6 h 0.586(5) 0.435(5) 0.25 0.333 0 0.4(2)



Best regards,



Christine Frayret




----- Original Message -----
From: "Lyudmila Dobysheva" <lyu at otf.pti.udm.ru>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, February 17, 2006 1:00 PM
Subject: Re: [Wien] core electrons leaking out of MT-sphere


> On Friday 17 February 2006 15:42, Christine Frayret wrote:
> >     I have still a question concerning the calculation of YBO3 for which
> > core leakage on B atom cannot be avoided by raising the radii of the
> > MT-sphere since NN B-B distance is only of 1.03502 A.
>
> You'd better start from sending us the struct file.
>
> Best regards
>   Lyudmila Dobysheva
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