[Wien] [Wien2k] AFM calculation

[ahmad gharleghi]

*Dear Wien2k Users and Developers,*
*I hope you are all happy.*
*First I should pass may great thanks to Professor Laurence Marks *
*and Doctor Gavin Abo.*
*
*
*Then, as I mentioned in previous posts, I am trying to make some
calculation for CaMnO3 (G-Type AFM) structure; I tried to do it using
information mentioned in UG, and also FAQ; but I have some problem such as "how
to construct case.struct_supergroup" for this case?"!*
*
*
*Noteworthy, I tried to use the examples provided in
"$WIENROOT/SRC_afminput/afminput_test" directory; I think it was successful
for Cr & CuO cases, however the previous message is here also for both of
these examples in all iterations: "vec2old_lapw  command not found"!!!*
*In addition, I tried to use the structure file also for the third example
"nio_afm", but when I visualized the structure using XCrysden, I saw the
angles between a & b are not 90 Degree, while in the structure file it is
90 !!!; also as this one does not have struct_supersgroup, I could not go
on anymore!*
*I will be so thankful if anyone can guide me more clearly how to construct
the "case.struct_supergroup" for CaMnO3, or similar structure such as
Ca1-xPbxMnO3".*
*
*
*Best Regards,*
*Ahmad Gharleghi*
*
*
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