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Thanks a lot Paolo. It helped a lot.<br>
<br>
Thanks,<br>
Ankit Jain<br>
<br>
<br>
<div class="moz-cite-prefix">On 04/10/2014 05:12 PM, Paolo Giannozzi
wrote:<br>
</div>
<blockquote cite="mid:1397164336.31989.13.camel@pania.fastwebnet.it"
type="cite">
<pre wrap="">Quick test with a small gaussian broadening and 40 bands.
I also used Gamma (faster and less memory used) and 50 Ry
cutoff (100 is a lot), mixing_mode='plain' ('local-TF' takes
a lot of time in an exxagerately large cell like yours). It
converges in a few minutes on a laptop.
P.
On Thu, 2014-04-10 at 11:33 -0400, Ankit wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hello all,
I am trying to do scf calculations on 1-D polymer chain, but my scf
calculations are converging. I have tried varying the mixing_beta and
mixing_mode as suggested on many of the pw forum. I am wondering if
someone have any insight on what I am doing wrong.
I am attaching my pw.in and pw.out files. Also I am attaching snapshot
of my molecule as generated by XCrySden.
Thanks a lot,
Ankit Jain
PhD candidate
IIT Indore,
Indore
India
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