[Wien] The problem about the minimization of internal parameters for Al-doped Cr(Si1-xAlx)2.

[Z.J.]

Hi, all users of wien2k,
      I have performed the calculation of minimization of internal
parameters for Al-doped Cr(Si1-xAlx)2 utilizing the newest version PORT of
wien2k. The structure file of Cr(Si1-xAlx)2 is constructed as
following:1)Construct a 2*2*2 supercell;2)Substitute two Si atoms with Al.
I have not specify the special sites of Si to be substituted by Al because
of a only try calculation. The case.struct file for Al-doped Cr(Si1-xAlx)2
after relaxation is the same as that of Cr(Si1-xAlx)2 before relaxation,
which means that the relaxation process does not change the internal
parameters at all. It is clear that the internal parameters of Al-doped
Cr(Si1-xAlx)2 have freedoms. Theoretically, the internal parameters of
Cr(Si1-xAlx)2 after relaxation will slightly change. However, there is no
change in my minimization calculation. Please give me some advice. Thank you
very much.
      Best regards.

Sincerely,

Z.J.
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