<div dir="ltr">Dear Prof. Blaha & WIEN 2k users,<div style>I am using wien2k 12.1 version. While initializing through w2web after running x sgroup and viewing outputsgroup there comes an option "use structfile generated by sgroup?". By selecting yes, and going through the rest of initialization, SCF runs without error and the problem is solved.</div>
<div style>Thanking you,</div><div style>Saurabh Samanta </div><div style><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Apr 26, 2013 at 5:24 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:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Ok. Now we can at least pin-down where the problem may come from.<br>
<br>
It seems it is really in mixer.<br>
<br>
What version of WIEN2k are you using ?<br>
<br>
Download again SRC_mixer.tar.gz and reinstall it.<br>
<br>
Or recompile mixer with -O0 (no optimization),....<br>
<br>
I have no other advise, since your struct file runs perfectly on all our computers.<div class="HOEnZb"><div class="h5"><br>
<br>
On 04/26/2013 01:08 PM, saurabh samant wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Prof. Blaha & wien 2k users,<br>
I did as per the suggestions of Prof. Cottenier but I still got ROTDEF<br>
error after initializing and running SCF in terminal. Any file you<br>
want to look into I will send.<br>
LAPW0 END<br>
<br>
LAPW1 END<br>
<br>
LAPW2 END<br>
CORE END<br>
ROTDEF - Error<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
stop error<br>
</blockquote>
Thanking you<br>
Saurabh Samanta<br>
<br>
<br>
On 4/26/13, Stefaan Cottenier <<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
While doing calculations for spinel ZnAl2O4 (ref. solid state sciences<br>
13 (2011) 1638-1648),<br>
whose struct file I am sending below I got an ROTDEF error in mixer.<br>
error. Plz help.<br>
</blockquote>
<br>
Put exactly the case.struct which you have sent into an otherwise empty<br>
directory. Then do (on the command line):<br>
<br>
init_lapw -b -rkmax 6 -numk 100<br>
run_lapw -i 1<br>
<br>
Does that give the error or not? (in my test, it runs fine) If it does<br>
not give the error, then increase rkmax and k-mesh to your previous<br>
values and probably everything will be fine (present values are only for<br>
a quick check). If it still gives the error, we have to search further.<br>
<br>
Stefaan<br>
<br>
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<br></div></div><div class="im HOEnZb">
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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