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

[L. D. Marks]

Nobody can help unless you provide more information:
1) What are the forces, initially and after running?
2) What did you use in case.inM?
3) How did you do the minimization?
4) Have you read the FAQ on minimization?
5) Have you read the case.outputM file?

On Fri, 14 Apr 2006, Z.J. wrote:

> 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.

Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
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Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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