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<p class="MsoNormal"><span lang="NL">Dear WIEN2k community,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="NL"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I am struggling with lapwdm, for calculating the orbital magnetic moment. This feature worked fine many years ago, but I am not able to get it working right now.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Tests are done with WIEN2k 23.2, not with the current version (not available on the resources to which I currently have access). But I guess this does not matter for this test.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">bcc Fe is the test case:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">blebleble s-o calc. M|| 0.00 0.00 1.00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR" style="color:#0070C0">B 1 229<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR" style="color:#0070C0"> RELA<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR" style="color:#0070C0"> 5.410352 5.410352 5.410352 90.000000 90.000000 90.000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR" style="color:#0070C0">ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR" style="color:#0070C0"> </span><span lang="EN-US" style="color:#0070C0">MULT= 1 ISPLIT=-2<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">Fe1 NPT= 781 R0=.000050000 RMT= 2.19000 Z: 26.00000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0"> 0.0000000 1.0000000 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0"> 0.0000000 0.0000000 1.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0"> 0 NUMBER OF SYMMETRY OPERATIONS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Initialization: <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">init_lapw -prec 1 -rkmax 7.5 -numk 8000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">init_so_lapw<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">In the latter step, all defaults were accepted and symmetso was allowed to run. It reduces the number of symmetry operations from 48 to 12. There are several ‘warnings’ in case.outsymso, but I guess these are normal and
indicate the 36 symmetry operations that are eliminated.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">The case is run by:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">runsp -so -cc 0.00001<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">and converges in 12 iterations, without problems.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I then prepare the following case.indmc file:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">-12. Emin cutoff energy<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">1 number of atoms for which density matrix is calculated<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">1 4 0 1 2 3 index of 1st atom, number of L's, L1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">1 3 r-index, (l,s)index<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">This should give the orbital contribution to the orbital moment for the s, p, d and f orbitals of the iron atom (not all of them relevant for this element and this property, I know).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">When running lapwdm, there is an error message in stdout :<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">x lapwdm -c -so -up<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">Error: check case.outputdmup, symmetry might be wrong<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">The output file case.scfdmup has only a single line:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">And the output file case.outputdmup terminates with an extra line (which is presumably an error message) after heaving dealt with the second symmetry operation:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="FR" style="color:#0070C0">2 Euler angles: a,b,c: 270.0 90.0 0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR" style="color:#0070C0"></span><span lang="EN-US" style="color:#0070C0"># of operation, phase, det:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0"> 2 4.71238896548353 0.000000000000000E+000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color:#0070C0">symm. operation 2 so-det= 0.000000000000000E+000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Did I overlook something, has something changed to the procedure (I can’t find any hint for this in the usersguide) or is this feature broken?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thanks,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Stefaan<o:p></o:p></span></p>
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