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<p>Dear Developer</p>
<p><br>
</p>
<p> </p>
<p>I am now going to use wannier_ham.x</p>
<p>I make wannier function using the same pw.x results for scf and nscf calculation.</p>
<p><br>
</p>
<p>It is for the NiO case shipped as the example in quantum ESPRESSO.</p>
<p><br>
</p>
<p>When I use one the input file provided in the ESPRESSO example, it works. </p>
<p>But when I make modification, many Wannier orthogonalization failed. </p>
<p>The error report like this:</p>
<p></p>
<p> Computing k-point 1715<br>
Computing k-point 1716</p>
<p> Wannier orthogonalization failed on k-point1716 with status 1</p>
<p> Computing k-point 1717</p>
<p> Wannier orthogonalization failed on k-point1717 with status 1</p>
<p> Computing k-point 1718<br>
Computing k-point 1719<br>
</p>
<p></p>
<p><br>
</p>
<p><br>
</p>
<p>I attached as bellow the input file for the case without error and with error.</p>
<p><br>
</p>
<p><br>
</p>
<p>wannier.in1</p>
<p><br>
</p>
<p>&inputpp<br>
prefix='NiO'<br>
outdir='/home/riping/tmp/'<br>
nwan = 8<br>
form = amulet<br>
/<br>
WANNIER_AC<br>
Wannier# 1 2 9<br>
atom 1<br>
d 1 1.0<br>
Wannier# 2 2 9<br>
atom 1<br>
d 2 1.0<br>
Wannier# 3 2 9<br>
atom 1<br>
d 3 1.0<br>
Wannier# 4 2 9<br>
atom 1<br>
d 4 1.0<br>
Wannier# 5 2 9<br>
atom 1<br>
d 5 1.0<br>
Wannier# 6 2 9<br>
atom 2<br>
p 1 1.0<br>
Wannier# 7 2 9<br>
atom 2<br>
p 2 1.0<br>
Wannier# 8 2 9<br>
atom 2<br>
p 3 1.0<br>
/<br>
</p>
<p><br>
</p>
<p><br>
</p>
<p>wannier.in2</p>
<p><br>
</p>
<p>&inputpp<br>
prefix='NiO'<br>
outdir='outdir'<br>
nwan = 13<br>
form = amulet<br>
/<br>
WANNIER_AC<br>
Wannier# 1 1 13<br>
atom 1<br>
s 1 1.0<br>
Wannier# 2 1 13<br>
atom 1<br>
p 1 1.0<br>
Wannier# 3 1 13<br>
atom 1<br>
p 2 1.0<br>
Wannier# 4 1 13<br>
atom 1<br>
p 3 1.0<br>
Wannier# 5 1 13<br>
atom 1<br>
d 1 1.0<br>
Wannier# 6 1 13<br>
atom 1<br>
d 2 1.0<br>
Wannier# 7 1 13<br>
atom 1<br>
d 3 1.0<br>
Wannier# 8 1 13<br>
atom 1<br>
d 4 1.0<br>
Wannier# 9 1 13<br>
atom 1<br>
d 5 1.0<br>
Wannier# 10 1 13<br>
atom 2<br>
s 1 1.0<br>
Wannier# 11 1 13<br>
atom 2<br>
p 1 1.0<br>
Wannier# 12 1 13<br>
atom 2<br>
p 2 1.0<br>
Wannier# 13 1 13<br>
atom 2<br>
p 3 1.0<br>
/</p>
<p><br>
</p>
<p><br>
</p>
<p>Thank you very much.</p>
<p><br>
</p>
<p>Riping Wang</p>
<p>2016.4.20<br>
</p>
<p><br>
</p>
<p><strong><font color="#666666" face="Calibri"><br>
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