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<div class="moz-cite-prefix">Dear Abdul,<br>
<br>
The number of bands has to be an integer multiple of the number of
cores you are using (or of NPAR, but it does not work with wannier
as far as I know). So, if you used 64 bands for the scf
calculation, then use 64 cores (or 32, or 16...) for the wannier
part. Otherwise VASP will increase the number of bands to the to
the smallest integer multiple of the number of cores that is
larger or equal than the specified value in the INCAR or the one
read in from the WAVECAR file.<br>
<br>
Best,<br>
Aron<br>
<br>
On 04/24/2018 07:32 AM, Abdul Jalil wrote:<br>
</div>
<blockquote
cite="mid:30d24bc2.77aa0.162f6238946.Coremail.abdul@mail.ustc.edu.cn"
type="cite">Dear Users:
<div>While performing the calculation of wannier-vasp we usually
got this message the number of NBANDS changes,in this case we
have to perform calculations again on suggested NBANDS values?<br>
<div> -----------------------------------------------------------------------------</div>
<div><br>
</div>
<div>| The number of bands has been changed from the values
supplied |</div>
<div>| in the INCAR file. This is a result of running the
parallel version. |</div>
<div>| The orbitals not found in the WAVECAR file will be
initialized with |</div>
<div>| random numbers, which is usually adequate. For
correlated |</div>
<div>| calculations, however, you should redo the
groundstate calculation. |</div>
<div>| I found NBANDS = 64 now NBANDS =
112 |</div>
<div>|
|</div>
<div> -----------------------------------------------------------------------------</div>
<div><br>
</div>
<br>
<span>--<br>
<blockquote style="margin: 0 0 0 40px ; border: none ;
padding: 0px"><a moz-do-not-send="true"
href="http://www.ustc.edu.cn" target="_blank"><font
color="#333399" size="2"><span style="line-height: 1.2">Best
Regards<br>
</span><span style="line-height: 1.2">Abdul Jalil<br>
</span><span style="line-height: 1.2">PhD Student<br>
</span><span style="line-height: 1.2">Department of
Material Science & Engineering<br>
</span><span style="line-height: 1.2">University of
Science and Technology </span></font></a></blockquote>
<br>
</span></div>
<br>
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