<div dir="ltr">Thanks a lot. Now I am getting all the properties.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 13, 2017 at 2:51 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@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">Hi,<br>
<br>
the position of the atom is not 0 0 0, but 0.125 0.125 0.125<br>
<br>
FT<br>
<br>
On Monday 2017-02-13 09:18, Abhilash Patra wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Date: Mon, 13 Feb 2017 09:18:37<br>
From: Abhilash Patra <<a href="mailto:abhilashpatra@niser.ac.in" target="_blank">abhilashpatra@niser.ac.in</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
To: <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
Subject: [Wien] Band gap calculation of C diamond structure<span class=""><br>
<br>
Dear Wien2k users,<br>
I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I want to<br>
calculate the band gap of C, Si, and Ge with the diamond structure.<br>
To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m<br>
and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT automatically<br>
(reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all<br>
the default values and run SFC as there is no warning in the STDOUT.<br>
But when I see the structure in the Xcrysden the figure is not looking like<br>
diamond structure. And the band plot shows no gap <br>
<br>
: GAP: -99999. Ry = -9999. eV ( metallic )<br>
<br>
<br>
I have already tried the structure : Atom=1, FCC, a=3.567, one atom at<br>
(0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee<br>
structure but in the STDOUT file it gives some warning like<br>
<br>
warning: !!! Struct file is not consistent with space group found.<br>
Number and name of space group: 227 (F d -3 m) [origin choice 2]<br>
<br>
and SCF gives error like<br>
head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory<br>
head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory<br>
no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 !<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
stop error<br>
</blockquote>
<br>
Please suggest me about the struct file which will give the results for all like LDA, PBE and mGGAfunctionals Thanks<br>
--<br></span>
Abhilash PatraResearch Scholar(Ph.D.)<span class=""><br>
School of Physical science<br>
NISER,BBSR<br>
<br>
</span></blockquote>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Abhilash Patra<div>Research Scholar(Ph.D.)</div><div>School of Physical science</div><div>NISER,BBSR</div></div></div>
</div>