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<div class="moz-cite-prefix">Dear Carlo,<br>
from the file you sent, it seems that after getting to 1e-14, the
delta does not go increase again, but it actually drops to zero.<br>
1e-14 is already extremely tight, and I think that numerically you
cannot go lower than this due to the finite precision of float
numbers.<br>
Note also that the syntax you are using is in practice asking only
for a s orbital on a single Pb atom, check if this is what you
want (I don't think that the l=0:l=1 syntax is valid, even if
Wannier90 is not complaining). Check also that the single band you
are considering is actually disentangled from the other ones.<br>
<br>
Finally, I don't know why the XSF contains NaN, it is difficult to
say why it happens with the info you provided.<br>
<br>
Best,<br>
Giovanni<br>
<br>
<br>
<br>
On 10/06/2015 11:48 AM, Carlo Motta wrote:<br>
</div>
<blockquote
cite="mid:A456DAE970D6114AB406A4F93263D24F3047E097D5@GOMAIL.college.tcd.ie"
type="cite">
<pre wrap="">Dear Wannier90 users,
I write to ask for some help.
I am trying to wannierize the valence band of a perovskite material, I tried with many initial centers but it seems that I am not able to converge the calculation.
I reach a value of Delta~1E-14 but then it increases and does not converge. I think that in order to have a good result I should reach something on the order of E-20.
However, even if I stop the calculation once the E-14 Delta has been reached (by tuning num_iter), the XSF file contains all NaN, which is worrying me.
Could anyone give me a hint?
Thank you in advance,
--
Carlo Motta
PostDoc Researcher
School of Physics and CRANN,
Trinity College Dublin,
Dublin 2, IRELAND
<a class="moz-txt-link-freetext" href="http://sites.google.com/site/carlomottaphd">http://sites.google.com/site/carlomottaphd</a></pre>
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</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bātiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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