<div dir="ltr">Dear Prof. Blaha,<div> Thank you very much for the good response. </div><div>It helps a lot. I follow the pattern as per your suggestions. </div><div>The jobs are submitted.</div><div>However, I have sligt confusion whether I have to use "runsp_lapw -orb -so -p -ec 0.000001"</div>
<div>So, Could you please confirm if I am on the right track:</div><div><br></div><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px">(i) Choose a symmetry, in which both magnetization directions can be described (maybe even </span><span style="font-family:arial,sans-serif;font-size:12.800000190734863px">P1).</span></div>
<div>>>> I created the new structure file [P] of 20 atoms from the original structure [P21/n] file of 6 atoms in a unit cell</div><div><br></div><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px">(ii) runsp -ec 0.000001 with VERY good k-mesh (SO anisotropy is VERY sensitive to k-mesh)</span><br style="font-family:arial,sans-serif;font-size:12.800000190734863px">
>>> runsp_lapw -orb -p -ec 0.000001 </div><div><br></div><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px">(iii) M in (001) in case.inso</span><br><span style="font-family:arial,sans-serif;font-size:12.800000190734863px">x lapwso -up</span><br style="font-family:arial,sans-serif;font-size:12.800000190734863px">
<span style="font-family:arial,sans-serif;font-size:12.800000190734863px">x lapw2 -up -so</span><br style="font-family:arial,sans-serif;font-size:12.800000190734863px"><span style="font-family:arial,sans-serif;font-size:12.800000190734863px">x lapw2 -dn -so</span><br style="font-family:arial,sans-serif;font-size:12.800000190734863px">
<span style="font-family:arial,sans-serif;font-size:12.800000190734863px">add the two "sum of eigenvalues" energies at the bottom of scf2up/dn</span><br style="font-family:arial,sans-serif;font-size:12.800000190734863px">
<br></div><div>>>> After convergence of runsp_lapw step, I will generate case.inso for M in (001) using initso_lapw</div><div><span style="background-color:rgb(0,255,255)">Then, shall I run "runsp_lapw -orb -so -p -ec 0.0000001" before starting</span></div>
<div><span style="font-size:12.800000190734863px;font-family:arial,sans-serif">x lapwso -up</span></div><div><span style="font-size:12.800000190734863px;font-family:arial,sans-serif">x lapw2 -up -so</span><br style="font-size:12.800000190734863px;font-family:arial,sans-serif">
<span style="font-size:12.800000190734863px;font-family:arial,sans-serif">x lapw2 -dn -so</span><br style="font-size:12.800000190734863px;font-family:arial,sans-serif"> <span style="background-color:rgb(0,255,255)">or I can directly run these commands as you described ?</span></div>
<div class="gmail_extra"><br>(iv) <span style="font-family:arial,sans-serif;font-size:12.800000190734863px">M in (100) direction; and repeat the above steps.</span><br style="font-family:arial,sans-serif;font-size:12.800000190734863px">
<span style="font-family:arial,sans-serif;font-size:12.800000190734863px">The difference of these energies gives you the MAE.</span></div><div class="gmail_extra">>>> Same clarification needed for this steps</div>
<div class="gmail_extra"><br></div><div class="gmail_extra">With thanks</div><div class="gmail_extra">Madhav Ghimire</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Sep 25, 2013 at 2:32 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">I would not do it with scf calculations, but using the "force theorem".<br>
<br>
Choose a symmetry, in which both magnetization directions can be described (maybe even<br>
P1).<br>
runsp -ec 0.000001 with VERY good k-mesh (SO anisotropy is VERY sensitive to k-mesh)<br>
<br>
M in (001) in case.inso<br>
x lapwso -up<br>
x lapw2 -up -so<br>
x lapw2 -dn -so<br>
add the two "sum of eigenvalues" energies at the bottom of scf2up/dn<br>
<br>
M in (100) direction; and repeat the above steps.<br>
The difference of these energies gives you the MAE.<br>
<br>
Papers: I don't know without checking, but there should be several papers by Igor Mazin<br>
<br>
<br>
Am <a href="tel:24.09.2013%2010" value="+12409201310" target="_blank">24.09.2013 10</a>:53, schrieb Madhav Ghimire:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div><div class="h5">
Dear Prof. Blaha and wien users,<br>
<br>
I tried to calculate the magnetic anisotropy energy (MAE) of double-perovskites A2BB'O6 with magnetic ions in A (lanthanides) and B' (transition metals) sites.<br>
Following the definition and methods given in Phys. Rev. B 65 134422, i obtain the MAE using<br>
E=E(001)-E(100)<br>
which is un-expectedly large (~ 1.0 eV)<br>
I would be glad to get your opinion:<br>
(i) In Wien2k, Can we calculate MAE as the total energy-difference between E(easy axis magnetization) and E(hard axis) or need additional term to include<br>
(ii) Any relevant paper discussing about MAE based on Wien2k calculations<br>
<br>
Thanks<br>
<br>
Madhav Ghimire<br>
<br>
--<br>
MANA, Nano-System Theoretical Physics Unit<br>
NIMS, Tsukuba, Japan<br>
<br>
<br></div></div>
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Peter Blaha<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>MANA, Nano-System Theoretical Physics Unit<div>NIMS, Tsukuba, Japan</div>
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