<div dir="ltr">Dear Prof. Blaha,<div><br></div><div>Thanks for reply. I am unable to understand the reply. In only one iteration FFT factor should be 4 or for complete mbj cycle it should be same or again changed to 2. </div>
<div><br></div><div>Should I remove case.in0_grr file?</div><div><br></div><div>Please clear it.</div><div> With regards,</div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Oct 18, 2013 at 11:30 AM, 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">Switch to PBE for one iteration.<br>
Increase IFFTfactor from 2 to 4 in case.in0 (and, most likely, reduce RKMAX)<br>
<br>
Am 18.10.2013 05:55, schrieb alpa dashora:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Prof. Blaha and Wien2k users,<br>
<br>
I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same topics. I have used the<br>
vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I have also increased the Rmt*Kmax up to 9 but still I am not able to solve my problem.<br>
<br>
Please suggest any other solution for this error or any other method to calculate the correct band gap.<br>
<br>
Thanks in advance.<br>
<br>
With kind regards,<br>
<br>
--<br>
Alpa Dashora<br>
<br>
<br></div></div>
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</blockquote>
<br>
-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
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email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Alpa Dashora
</div>