Dear all,<br> I am trying to perform the AFM calculations on iridate compounds a number of times by following the faq provided in <a href="http://www.wien2k.at/reg_user/faq/afm.html">http://www.wien2k.at/reg_user/faq/afm.html</a>. For that, I selected the afm calculation from w2web and edit the case.inst (as guided in wien2k userguide for NiO case). I flipped the spin for Ir and equal occupancy for O atoms as shown below.<br clear="all">
Ir<br>Xe 5<br>4, 3,3.0 N<br>4, 3,3.0 N<br>4,-4,4.0 N<br>4,-4,4.0 N<br>5, 2,2.0 N<br>5, 2,2.0 N<br>5,<span style="color:rgb(255,0,0)">-3,1.0</span> N <=== spin flipped<br>5,<span style="color:rgb(255,0,0)">-3,2.0</span> N <=== spin flipped<br>
6,-1,1.0 N<br>6,-1,1.0 N<br>Na<br>Ne 1<br>3,-1,1.0 N<br>3,-1,0.0 N<br>......<br>......<br>......<br>O<br>He 3<br>2,-1,1.0 N<br>2,-1,1.0 N<br>2, 1,1.0 N<br>2, 1,1.0 N<br>2,<span style="color:rgb(255,0,0)">-2,1.0</span> N <=== equal occup for up/dn<br>
2,<span style="color:rgb(255,0,0)">-2,1.0</span> N <=== equal occup for up/dn<br>O<br>He 3<br>2,-1,1.0 N<br>2,-1,1.0 N<br>2, 1,1.0 N<br>2, 1,1.0 N<br>2,<span style="color:rgb(255,0,0)">-2,1.0</span> N <=== equal occup for up/dn<br>
2,<span style="color:rgb(255,0,0)">-2,1.0</span> N <=== equal occup for up/dn<br><br><=== indicates the region where I flipped the spin/equal occup for up/dn in case.inst. <br>After saving this, I continue with lstart upto spin-polarized mode. Then selected antiferromagnetic calculation>><br>
continued with >> yes continue with afminput<br> >> x afminput<br> >> specified TRANSLATION VECTOR as 0.0, 0.0, 0.66 for Ir.<br>While executing the command, I got the following information:<br><pre>case.struct_supergroup present
The super and subgroups are KLASSENGLEICH
You must specify a translation vector which transforms the
spin-up into the spin-dn atom (e.g.: 0.5,0.5,0.5 for AFM bcc Cr)!
rrot not found
0.007u 0.000s 0:00.01 0.0% 0+0k 8+0io 0pf+0w</pre>Here, I found that rrot not found. <br>Due to this, case.inclmcopy_st
is completely empty and shows an error in scf cycles as<br><pre>> stop error: the required input file naioafm.inclmcopy for the next step could not be found</pre>Could anyone help me to identify where I did mistake and how I have to generate the case.struct_supergroup. I will be very thankful and glad to you.<br>
Thanks in advance<br>-- <br>M. P. Ghimire<br><br>