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Dear all,</div>
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I would like to ask for a clarification on the various strategies to calculate magnetic anisotropy energy (MAE) using the force theorem with DFT+U. We get values for the MAE in the order of 10^-7 eV with Wien2k, while with FLEUR and Quantum Espresso we get
10^-4 eV (for a slab), so somewhere there is an error.<br>
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Based on previous posts to the mailing list, we try the following:<br>
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***** STRATEGY 1
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<div class="ContentPasted0">1. init</div>
<div class="ContentPasted0">2. runsp_lapw -orb -p -ec 0.000001</div>
<div class="ContentPasted0">3. init_so (which will change EMAX and set an appropriate kmesh)<br>
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<div class="ContentPasted0">4. set magnetization in case.inso</div>
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<div class="ContentPasted0">5. x lapwso -up -p -orb</div>
<div class="ContentPasted0">6. x lapw2 -up -so -p and x lapw2 -dn -so -p</div>
<div class="ContentPasted0"><span class="ContentPasted0 ContentPasted1">7. Add the two :SUM values in case.scf2up/dn</span><br>
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<div class="ContentPasted0">Repeat #4-#7 to get energy differences<br>
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<div class="ContentPasted0">***** STRATEGY 2</div>
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<div class="ContentPasted0">1. init</div>
<div class="ContentPasted0">2. init_so, but set case.inso to skip SO for all atoms.</div>
<div class="ContentPasted0">3. runsp_lapw -orb -p -ec 0.000001 -so </div>
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<div class="ContentPasted0">4. set magnetization in case.inso</div>
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<div class="ContentPasted0">5. x lapw1 -up -c and x lapw1 -dn -c</div>
<div class="ContentPasted0">6. x lapwso -up -p -orb</div>
<div class="ContentPasted0">7. x lapw2 -up -so -p and x lapw2 -dn -so -p</div>
<div class="ContentPasted0"><span class="ContentPasted0 ContentPasted1">8. <span class="ContentPasted0 ContentPasted1">
Add the two :SUM values in case.scf2up/dn</span></span></div>
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Change magnetization direction in case.inso and repeat #6-#8.<br>
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***</div>
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Do these strategies make sense?<br>
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Best regards<br>
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