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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.<br>
<br>
<div class="moz-cite-prefix">On 03/04/2016 07:07 AM, Athul M wrote:<br>
</div>
<blockquote
cite="mid:CACei1P31K2WtskQTwEvyxbkRo-mQEf7E9kK2VJ434fCSyG4uzA@mail.gmail.com"
type="cite">
<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 class="gmail_signature"><br>
</div>
<div class="gmail_signature">Hope you guys can help,</div>
<div class="gmail_signature"><br>
</div>
<div class="gmail_signature">Thanks in advance for you time!</div>
<div class="gmail_signature"><br>
</div>
<div class="gmail_signature"><br>
</div>
<div class="gmail_signature"><br>
</div>
<div class="gmail_signature">- Athul Muralidhar,</div>
<div class="gmail_signature">Student,SRM University</div>
</div>
</div>
<br>
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