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Dear sir,
</p>
<p>
Good afternoon and hello to everyone.
</p>
<p>
Recently, I have been learning GW approximation by following the 23th example in wannier90 tutorial. Here I got stuck by such a error when execute a python script (gw2wannier90.py) in the step 12.
</p>
<p>
<br>
</p>
<p>
python ./gw2wannier90.py /****/xx mmn amn<br>
------------------------------<br>
<br>
##############################<br>
<br>
### gw2wannier90 interface ###<br>
<br>
##############################<br>
<br>
Kpoints number: 160<br>
Exclude bands option is used: be careful to be consistent<br>
G0W0 QP corrections read from ****/xx.gw.unsorted.eig<br>
Adding GW QP corrections to KS eigenvalues<br>
Sorting<br>
GW eigenvalues sorted<br>
------------------------------<br>
<br>
writing ****/xx.gw.eig<br>
****/xx.gw.eig written.<br>
----------<br>
AMN module<br>
---------<br>
<br>
<strong>Traceback (most recent call last):</strong><br>
<strong> File "./gw2wannier90.py", line 188, in <module></strong><br>
<strong> amn=AMN[BANDSORT[ik],:,ik]</strong><br>
<strong> IndexError: arrays used as indices must be of integer (or boolean) type</strong>
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<p>
<strong><br>
</strong>
</p>
<p>
Previously, I run the silicon example, and my system with 4x4x10 k-points in all scf and nscf steps and including QP corrections, in which no errors occurred and results can be output successfully. In the current set, I only change k-pints in scf file to 10x10x28, 8x8x22 in gw.nscf file, and keep 4x4x10 in nscf file. QP corrections were calculated on 4x4x10 grids. Here is my system in QE input form.
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<p>
<br>
</p>
<p>
&system<br>
ibrav = 4<br>
celldm(1) = 15.404044704<br>
celldm(2) = 1<br>
celldm(3) = 0.3152290323095<br>
celldm(4) = 120.0002<br>
celldm(5) = 90.0001<br>
celldm(6) = 90.0001<br>
nat = 2<br>
ntyp = 1<br>
ecutwfc = 33.07<br>
/<br>
&electrons<br>
conv_thr = 1.D-12<br>
diagonalization = 'cg'<br>
/<br>
ATOMIC_SPECIES<br>
C 12.01 C_ONCV_PBE_fr.upf<br>
ATOMIC_POSITIONS {crystal}<br>
C 0.0000000052642122 0.0000000052642122 0.7583378343976648<br>
C 0.9999999947357878 0.9999999947357878 0.2416621656023352
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<p>
<br>
</p>
<p>
Can you give some guidance to solve this problem, thank you.
</p>
<p>
All best,
</p>
<p>
K.Z.
</p>
<br>
<br>
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<span style="font-size:10px;font-family:宋体;color:#7F7F7F">本邮件及其附件含有发送给特定个人和用于特定目的的信息。如果您不是预期的收件人,请立即删除本邮件并通知发件人。严禁任何非预期的收件人使用、传播、分发或复制本邮件或其附件。</span><br>
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