[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 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)



ybo3.struct file: 

YBO3 

H LATTICE,NONEQUIV.ATOMS: 4176_P63/m 

MODE OF CALC=RELA unit=ang 

7.135609 7.135609 16.640935 90.000000 90.000000120.000000

ATOM -1: X=0.66666667 Y=0.33333333 Z=0.11030000

MULT= 4 ISPLIT= 8

ATOM -1:X= 0.33333333 Y=0.66666667 Z=0.88970000

ATOM -1:X= 0.33333334 Y=0.66666667 Z=0.61030000

ATOM -1:X= 0.66666666 Y=0.33333333 Z=0.38970000

O NPT= 781 R0=0.00010000 RMT= 1.3000 Z: 8.0

LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000

0.0000000 1.0000000 0.0000000

0.0000000 0.0000000 1.0000000

ATOM 2: X=0.77400000 Y=0.88100000 Z=0.25000000

MULT= 6 ISPLIT= 8

ATOM 2:X= 0.22600000 Y=0.11900000 Z=0.75000000

ATOM 2:X= 0.89300000 Y=0.77400000 Z=0.75000000

ATOM 2:X= 0.10700000 Y=0.22600000 Z=0.25000000

ATOM 2:X= 0.11900000 Y=0.89300000 Z=0.25000000

ATOM 2:X= 0.88100000 Y=0.10700000 Z=0.75000000

O NPT= 781 R0=0.00010000 RMT= 1.3000 Z: 8.0

LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000

0.0000000 0.0000000 0.0000000

0.0000000 0.0000000 0.0000000

ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000

MULT= 2 ISPLIT= 8

ATOM 3:X= 0.00000000 Y=0.00000000 Z=0.50000000

Y NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 39.0

LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000

0.0000000 0.0000000 0.0000000

0.0000000 0.0000000 0.0000000

ATOM 4: X=0.58600000 Y=0.43500000 Z=0.25000000

MULT= 6 ISPLIT= 8

ATOM 4:X= 0.41400000 Y=0.56500000 Z=0.75000000

ATOM 4:X= 0.15100000 Y=0.58600000 Z=0.75000000

ATOM 4:X= 0.84900000 Y=0.41400000 Z=0.25000000

ATOM 4:X= 0.56500000 Y=0.15100000 Z=0.25000000

ATOM 4:X= 0.43500000 Y=0.84900000 Z=0.75000000

B NPT= 781 R0=0.00010000 RMT= 1.3000 Z: 5.0

LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000

0.0000000 0.0000000 0.0000000

0.0000000 0.0000000 0.0000000

0 NUMBER OF SYMMETRY OPERATIONS





Best regards,



Christine Frayret





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