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<div class="moz-cite-prefix">Dear Kenan,<br>
as the error message says, the lattice information you provided in
QE and to Wannier are different.<br>
<br>
The error message also points out the two values (just a few lines
above):<br>
rlatt(i,j) = 10.861689565570888 at(i,j)=
10.861694161565579 <br>
(these are values in alat units, I think).<br>
<br>
However, this value does not correspond to the value in your nnkp
file (generated from the .win file), which contain:<br>
begin real_lattice<br>
4.1429973 0.0000000 0.0000000<br>
-2.0714984 3.5879394 0.0000000<br>
0.0000000 0.0000000 44.9999657<br>
end real_lattice<br>
(these are angstrom).<br>
<br>
typically QE defines alat from the length of the first vector, so
in your case the value for the third vector in units of alat is:<br>
44.9999657/4.1429973 = 10.8616932238889, different from both
numbers.<br>
<br>
Therefore, a question: are you sure you are running pw2wannier90.x
against the correct file?<br>
Also, I guess you did a vc-relax calculation before the bands:
what are the final lattice parameters given by QE? I think QE
ignores what you wrote in the input and uses what he stored in the
XML file, that is, the result of the vc-relax. <br>
I think you should find the values QE is using in the output of
your bands calculation (at least if you have verbosity high, but
this is maybe not necessary).<br>
<br>
Best,<br>
Giovanni<br>
<br>
<br>
<br>
On 10/28/2015 10:51 AM, Kenan Song wrote:<br>
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<blockquote
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<div style="direction: ltr;font-family: Tahoma;color:
#000000;font-size: 10pt;">Dear All,<br>
<br>
I am a new user of wannier90 code. I am trying to do band
structure calculation by wannier90 code but after I executed
pw2wannier90.x command, I got an error message, saying that
Error in routine pw2wannier90 (12): Direct lattice mismatch. I
cannot figure out what is wrong with my calculation. I upload my
input file into the attachment. Would you anyone give me some
suggestions on how to sort it out?<br>
<br>
Many thanks in advance.<br>
<br>
Kenan Song<br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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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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