[Wien] Magnetic material relaxation, RMT, MAE calculations

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. Hard to

[Wien] Magnetic material relaxation, RMT, MAE calculations

Betreff: [Wien] Magnetic material relaxation, RMT, MAE calculations 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

[Wien] Magnetic material relaxation, RMT, MAE calculations

, 4. Juni 2011 04:37 Bis: wien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Betreff: [Wien] Magnetic material relaxation, RMT, MAE calculations Dear users, I am really wondering if we have to relax structure everytime when calculating magnetic materials

[Wien] Magnetic material relaxation, RMT, MAE calculations

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