Dear Prof. Blaha,
As suggested by you I made a supercell of 2x2x2 size and then replaced 4 Pd
atoms by 4 Si atoms and then initialized the structure. (In order to check
for different configurations I will also substitute Pd atoms by Si atoms
randomly and check which configuration gives minimum Energy). In the mean
time when I initialized the substituted structure, x sgroup suggests an
orthombic cell, So I followed the following:
*Use structure file generated by x sgroup NO*
*But then I get the following information:*
SPACE GROUP CONTAINS INVERSION
BUT ATOMS SHOULD BE SHIFTED BY 0.00000000 -3.87705800 3.97211150
(NOTE: You must convert carthesian to internal coordinates)
0.0u 0.0s 0:00.00 0.0% 0+0k 0+56io 0pf+0w
*So then I made the sfhit like as shown below*
*oot@kbmaiti:~/WIEN2k/NdPd# x supercell Program generates supercell from a
WIEN struct file. Filename of struct file: NdPd.struct Number of cells in
x direction: 1 Number of cells in y direction: 1 Number of cells in z
direction: 1 Optional shift all atoms by the same amount (fractional
coordinates). Please enter x shift: 0 Please enter y shift: -0.4725 Please
enter z shift: 0.47259*
I converted the shift given in Cartesian coordinates to fractional
co-ordinates. But then the structure is not correct as there are no Nd
atoms at the edges after the given shift. And even after shift when I
initialize I am getting the same thing as before and x sgroup still
suggests and orthorhombic structure and I still get the information to
shift the atoms. Should I accept the structure given by x sgroup and
perform the calculations in the orthorhombic structure even though the
experimental structure is hexagonal?
Please suggest.
Anup Pradhan Sakhya (Ph.D.)
Visiting Post-Doctoral Fellow
DCMP&MS, TIFR, Mumbai
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