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Dear Young-Su,<br>
<br>
I will send you the files. Meanwhile I am checking something that I
might have done wrongly. Dr Giovanni Cantele and Professor Marzari
drew my attention to using K_POINTS {gamma} in the nscf calculation in
Quantum Espresso. This should provide real wavefunctions without the
problem of multiple branches of complex logarithm. I was using K_POINTS
{crystal} \ 1 \ 0.00 0.00 0.00 2.0 which may give other branches. I
was thinking that no matter how one specifies Gamma-sampling the result
should be the same.<br>
<br>
I'll confirm whether this is makes the difference soon.<br>
<br>
Thanks,<br>
--Stefan<br>
<br>
On 9/13/2010 5:02 PM, Young-Su Lee wrote:
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<p> Dear Stefan Badescu,</p>
<p> </p>
<p> Could you send me the pwscf and wannier input of a system for
which gamma-only does not work?</p>
<p> For the cases where the gamma-only wannierisation fail, does the
gamm-only version give you the same disentanglement result as the
non-gamma version? I'm just wondering whether the error comes from the
disentanglement step or it's purely from the wannierisation part. </p>
<p> </p>
<p> Thank you.</p>
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<p> Young-Su</p>
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<b> ----- Original Message -----</b></div>
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style="border-left: 2px solid rgb(0, 0, 0); padding-left: 10px; margin-left: 5px; margin-right: 0px;">From:
Stefan Badescu <stefan.badescu@nrl.navy.mil><br>
To: <a class="moz-txt-link-abbreviated" href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a><br>
Date: 2010-09-13 21:46:43<br>
Subject: [Wannier] Gamma-point setting<br>
Dear users, I thought it may be of some interest to mention this
Gamma-point calculations. Maybe this was signaled before on this forum.
I found that using 'gamma_only = .true.' does not always converge for
large systems. It may go past the disentaglement but in the
wannierisation step it gives pretty large spreads and may not converge.
If I use the default 'gamma_only = .false.' I avoid this problem most
of the time, even if it somewhat slower. It also gives smaller spreads
in the first step - disentanglement. The examples I used for this are
graphene substrates with up to 288 C atoms, on which I have somewhere
between 6 to 36 chemisorbed atoms. --Stefan
_______________________________________________ Wannier mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/wannier">http://www.democritos.it/mailman/listinfo/wannier</a> </stefan.badescu@nrl.navy.mil></div>
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