<div dir="ltr">Thank you, Dr. Martin Pieper, for your suggestions.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 13, 2017 at 3:12 PM, pieper <span dir="ltr"><<a href="mailto:pieper@ifp.tuwien.ac.at" target="_blank">pieper@ifp.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"><br>
The problem will be in the .struct you started from. You say yourself that the structure does not look like diamond in xcrysden. Don't change the .struct file in a case directory and restart the scf. The calculation relies on consistency of various input files.<br>
<br>
The standard advice seems to be:<br>
<br>
start a new case in fresh directory,<br>
generate (preferably from w2web) a new struct file,<br>
inspect it with xcrysden (there is no meaning in wasting CPU-time for scf-cycles on wrong structures),<br>
proceed with the initialization (check the nearest neighbor distances in outputnn to see if you got the units in struct right)<br>
and start the scf only when everything went ok.<br>
<br>
... and keep fingers crossed<br>
<br>
<br>
---<br>
Dr. Martin Pieper<br>
Karl-Franzens University<br>
Institute of Physics<br>
Universitätsplatz 5<br>
A-8010 Graz<br>
Austria<br>
Tel.: +43-(0)316-380-8564<div><div class="h5"><br>
<br>
<br>
Am 13.02.2017 09:18, schrieb Abhilash Patra:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Wien2k users,<br>
I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I<br>
want to calculate the band gap of C, Si, and Ge with the diamond<br>
structure.<br>
To generate my struct file I used: No. of Atoms-1, Space group-<br>
227_Fd-3m and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT<br>
automatically (reduce RMT--0%). Then it set RMT to 1.18. I initiate<br>
calculation with all the default values and run SFC as there is no<br>
warning in the STDOUT.<br>
But when I see the structure in the Xcrysden the figure is not looking<br>
like diamond structure. And the band plot shows no gap<br>
<br>
: GAP: -99999. Ry = -9999. eV ( metallic )<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<br>
diamond-likee structure but in the STDOUT file it gives some warning<br>
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>
<br>
head: cannot open ‘WIEN2k.inm’ for reading: No such file<br>
or directory<br>
head: cannot open ‘WIEN2k.inm’ for reading: No such file<br>
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<br>
for all like LDA, PBE and mGGAfunctionals<br>
<br>
Thanks<br>
<br>
--<br>
<br>
Abhilash Patra<br>
Research Scholar(Ph.D.)<br>
School of Physical science<br>
NISER,BBSR<br></div></div><span class="">
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</div></div></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>
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