<div dir="ltr">Hello again,<div><br></div><div>Thanks alot for the clarifications and the examples. They were super useful. I am able to generate a good dos plot with these inputs, they really helped.</div><div><br></div><div>Thanks again for your time and consideration Mr.Wellendorff and Mr. Paulatto,</div><div><br></div><div>-Athul Muralidhar,</div><div><br></div><div>Student, SRM University, India</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 4 March 2016 at 12:54, Jess Wellendorff <span dir="ltr"><<a href="mailto:jess.wellendorff@quantumwise.com" target="_blank">jess.wellendorff@quantumwise.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
1. For dos.x, yes you should do a nscf run with a denser k-point
grid than you used for the scf calculation. Do not know pp.x.<br>
2. You should use 'tetrahedra' for the nscf run.<br>
3. if you used 'tetrahedra' for the nscf, you do not need to specify
this in the dos.x calculation. The output dos file will be generated
using the tetrahedron method.<br>
<br>
Examples attached.<div><div class="h5"><br>
<br>
<div>On 03/04/2016 07:07 AM, Athul M wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<div dir="ltr"><br clear="all">
<div>Hello everybody at the PW forum,</div>
<div><br>
</div>
<div>I am Athul Muralidhar, a student from SRM
University,India.I have just started to learn PWScf and have
certain doubts regarding the same.</div>
<div><br>
</div>
<div>I am working on a fcc type TiH2 system, I constructed the
unit cell and relaxed the structure.</div>
<div>Took the relaxed co ordinates and set up an scf run. They
were running fine.</div>
<div><br>
</div>
<div>Here's where i got stuck, and some of my doubts are:</div>
<div><br>
</div>
<div>1.Should i run an nscf run before going for dos.x/pp.x ?
(as this is not the case in VASP)</div>
<div><br>
</div>
<div>2.If i run an nscf run, should the 'occupation' be
'tetrahedra' or the same one as the scf run?</div>
<div><br>
</div>
<div>3. If i had used "tetrahedra' in 'occupation' in the nscf
run, what should i do to get a dos and a pdos plot?</div>
<div>
<div><br>
</div>
<div>Hope you guys can help,</div>
<div><br>
</div>
<div>Thanks in advance for you time!</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>- Athul Muralidhar,</div>
<div>Student,SRM University</div>
</div>
</div>
<br>
<fieldset></fieldset>
<br>
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<br>
<pre cols="72">--
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3
Postbox 4
DK-2100 Copenhagen
Denmark
web: <a href="http://www.quantumwise.com" target="_blank">www.quantumwise.com</a>
email: <a href="mailto:jess.wellendorff@quantumwise.com" target="_blank">jess.wellendorff@quantumwise.com</a>
--</pre>
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