<div dir="auto">Two guesses<div dir="auto">1) You probably have the Lu 4f states incorrectly at the Fermi energy giving a metal.<div dir="auto">2) The Vasp optimized position might have incorrectly broken the spacegroup symmetry so AFM won't work.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jan 12, 2020, 02:32 sha haozhi <<a href="mailto:shahaozhi1995@outlook.com">shahaozhi1995@outlook.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal"><span lang="EN-US">Dear Wien2k experts and users,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">I was doing a antiferromagnetic calculation (LuFeO3 related P3 structure) using Wien2K 19.1 and confused by several questions. I would be very appreciated there is any suggestions. To be specific, some main parameters
are listed as below:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Normal spin-polarized calculation using runsp_lapw; RMT Lu2.2 Fe2.0 O1.4 (smallest NN-DIS is 3.47547); RKmax = 7, lmax = 10; emin = -12, Gmax = 12; Fe3d U=0.294Ry, J=0<u></u><u></u></span></p>
<p class="m_7938713550478308436MsoListParagraph" style="margin-left:18.0pt">
<u></u><span lang="EN-US"><span>(a)<span style="font:7.0pt "Times New Roman"">
</span></span></span><u></u><span lang="EN-US">Firstly I used GGA+U to run a full relaxation in VASP, and then used the CONTCAR (relaxed structure) to do scf calculations in Wien2K. The effective U values and spin order in Wien2K were set the same as those
in VASP. I selected charge convergence to 0.0001 but after about 11 iterations the charge distance started to fluctuates between 0.01 and 0.1. By now, 56 iterations has been done and :DIS = 0.0710826. I wonder if it is reasonable to only run scf in Wien2k
using output structure of VASP relaxation, or I need to do relaxation in Wien2K? What may be the reason to block the convergence?<u></u><u></u></span></p>
<p class="m_7938713550478308436MsoListParagraph" style="margin-left:18.0pt">
<u></u><span lang="EN-US"><span>(b)<span style="font:7.0pt "Times New Roman"">
</span></span></span><u></u><span lang="EN-US">When I turned to do a afm calculation, I put the NM structure (P-3) in the folder as struct_supergroup and invoked ‘x afminput’, a error happened:<u></u><u></u></span></p>
<p class="m_7938713550478308436MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">case.struct_supergroup present<u></u><u></u></span></p>
<p class="m_7938713550478308436MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">The super and subgroups are TRANSLATIONENGLEICH<u></u><u></u></span></p>
<p class="m_7938713550478308436MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">Found a symmetry operation:<u></u><u></u></span></p>
<p class="m_7938713550478308436MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">-1 0 0 0.00000<u></u><u></u></span></p>
<p class="m_7938713550478308436MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">0 -1 0 0.00000<u></u><u></u></span></p>
<p class="m_7938713550478308436MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">0 0 -1 0.00000<u></u><u></u></span></p>
<p class="m_7938713550478308436MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">rrot not found<u></u><u></u></span></p>
<p class="m_7938713550478308436MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><span lang="EN-US">(In my case, Fe spin-up and Fe spin-down can be exchanged by an inversion center so I think the symmetry operation seems right). I don’t know what the message ‘rrot not
found’ mean and how to correct it. <u></u><u></u></span></p>
<p class="MsoNormal" align="left" style="text-align:left;background:white"><span lang="EN-US" style="font-family:Courier;color:black">Could some one help me understand my problems please?<u></u><u></u></span></p>
<p class="MsoNormal" align="left" style="text-align:left;background:white"><span lang="EN-US" style="font-family:Courier;color:black">Thanks in advance.<u></u><u></u></span></p>
<p class="MsoNormal" align="left" style="text-align:left;background:white"><span lang="EN-US" style="font-family:Courier;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal" align="left" style="text-align:left;background:white"><span lang="EN-US" style="font-family:Courier;color:black">Haozhi Sha<u></u><u></u></span></p>
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