Dear users,
I am really wondering if we have to "relax" structure everytime when calculating magnetic materials. When relaxed, the magnetic properties, especially K value, become too far from experimental data; K value calculated from not relaxed structure is also far from the experimental one. I tried force theorem as well, but that is still far from the experimental data too. Everytime my calculated K value is reversed. For example, energies for <001> and <100> are compared and used to calculate K. But I do not understand why the energy for <100> is lower than that of <001>. Experimentally, <001> is stable for MnAl. And another qeustion is about RMT. Is it okay to change RMT to fit experimental data? I tried several times to fit experimental one, but still question myself if that is okay. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/57277182/attachment.htm>