*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* * * -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120401/ffca0f69/attachment.htm>