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<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">Dear wannier90 users,<span></span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">I am trying to calculate the band structure of Ge and Sn with VASP.5.4.4 to wannier90-1.2. <span></span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">All the three-step (scf, nscf and GW) calculations are done well. <span></span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">When I tried to generate the band structure using wannier.x , I always generate the following error. <span> </span><span></span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">can anyone suggest me what could be the source of the error?<span></span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">reading overlaps from wannier90.mmn<span> </span>: File generated by VASP: unknown system<span></span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif"><span> </span>Error reading wannier90.mmn:<span> </span>3<span> </span>1<span> </span>15<span> </span>0<span> </span>0<span> </span>0<span> </span>0<span></span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif"><span> </span>Exiting.......<span></span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif"><span> </span>Neighbour not found<span></span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif"><span> </span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">Please attached you can find the input and the wannier90.win files.<span></span></span></p>
<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">In advance, <span> </span>I would like to appreciate your help. <span></span></span></p>
<pre style="text-decoration-style:initial;text-decoration-color:initial"><pre style="color:rgb(0,0,0);white-space:pre-wrap;text-decoration-style:initial;text-decoration-color:initial">INCAR</pre><pre style="text-decoration-style:initial;text-decoration-color:initial"><font color="#000000">EDIFF = 1E-8
ENCUT = 400
ISMEAR = 0
SIGMA = 0.05
GGA = PE
###############################################
#ALGO = Exact
#LOPTICS = .TRUE.
#NEDOS = 2000
NBANDS = 48
###############################################
ALGO = GW0
LSPECTRAL = .TRUE.
NOMEGA = 50
NELM = 1
LWANNIER90 = .TRUE.
~<span style="white-space:pre-wrap">
</span></font></pre><pre style="text-decoration-style:initial;text-decoration-color:initial"><font color="#000000">
<pre style="color:rgb(34,34,34);font-size:small;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><font color="#000000">###############################################</font></pre></font></pre><div style="color:rgb(0,0,0);white-space:pre-wrap">wannier90.win</div><div style="color:rgb(0,0,0);white-space:pre-wrap"><pre style="color:rgb(34,34,34);font-size:small;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><font color="#000000">###############################################</font></pre><br></div><div style="color:rgb(0,0,0);white-space:pre-wrap"><br></div><font color="#000000"><span style="white-space:pre-wrap">num_wann=8
num_bands=8
# for GW uncomment
exclude_bands 9-64
Begin Projections
Ge:sp3
End Projections
dis_froz_max=9
dis_num_iter=1000
guiding_centres=true
# Bandstructure plot
restart = plot
bands_plot = true
begin kpoint_path
L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000
G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000
X 0.50000 0.00000 0.5000 K 0.37500 -0.37500 0.0000
K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000
end kpoint_path
bands_num_points 40
bands_plot_format gnuplot xmgrace
begin unit_cell_cart
3.392009 0.000000 0.000000
0.000000 3.392009 0.000000
0.000000 0.000000 3.392009
end unit_cell_cart
begin atoms_cart
Ge 0.000000 0.000000 0.000000
Ge 1.696000 1.696000 1.696000
end atoms_cart
begin kpoints
0.0000000 0.0000000 0.0000000
0.2500000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000
0.2500000 0.2500000 0.0000000
0.5000000 0.2500000 0.0000000
-0.2500000 0.2500000 0.0000000
0.5000000 0.5000000 0.0000000
-0.2500000 0.5000000 0.2500000
0.0000000 0.2500000 0.0000000
0.0000000 0.0000000 0.2500000
-0.2500000 -0.2500000 -0.2500000
-0.2500000 0.0000000 0.0000000
0.0000000 -0.2500000 0.0000000
0.0000000 0.0000000 -0.2500000
0.2500000 0.2500000 0.2500000
0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000
-0.5000000 -0.5000000 -0.5000000
0.0000000 0.2500000 0.2500000
0.2500000 0.0000000 0.2500000
-0.2500000 -0.2500000 0.0000000
-0.2500000 0.0000000 -0.2500000
0.0000000 -0.2500000 -0.2500000
0.0000000 0.5000000 0.2500000
0.2500000 0.0000000 0.5000000
-0.2500000 -0.2500000 0.2500000
-0.5000000 -0.2500000 -0.5000000
0.2500000 0.5000000 0.0000000
0.2500000 -0.2500000 -0.2500000
-0.5000000 -0.5000000 -0.2500000
0.0000000 0.2500000 0.5000000
-0.2500000 0.2500000 -0.2500000
-0.2500000 -0.5000000 -0.5000000
0.5000000 0.0000000 0.2500000
-0.5000000 -0.2500000 0.0000000
0.0000000 -0.5000000 -0.2500000
-0.2500000 0.0000000 -0.5000000
0.2500000 0.2500000 -0.2500000
0.5000000 0.2500000 0.5000000
-0.2500000 -0.5000000 0.0000000
-0.2500000 0.2500000 0.2500000
0.5000000 0.5000000 0.2500000
0.0000000 -0.2500000 -0.5000000
0.2500000 -0.2500000 0.2500000
0.2500000 0.5000000 0.5000000
-0.5000000 0.0000000 -0.2500000
0.0000000 -0.2500000 0.2500000
0.2500000 0.0000000 -0.2500000
-0.2500000 -0.2500000 -0.5000000
0.2500000 0.5000000 0.2500000
0.2500000 -0.2500000 0.0000000
-0.5000000 -0.2500000 -0.2500000
0.2500000 0.2500000 0.5000000
0.0000000 0.2500000 -0.2500000
-0.2500000 -0.5000000 -0.2500000
0.5000000 0.2500000 0.2500000
-0.2500000 0.0000000 0.2500000
0.0000000 0.5000000 0.5000000
0.5000000 0.0000000 0.5000000
0.2500000 -0.2500000 0.5000000
0.5000000 0.2500000 -0.2500000
-0.5000000 -0.2500000 -0.7500000
0.2500000 -0.5000000 -0.2500000
-0.2500000 0.2500000 -0.5000000
end kpoints
</span></font></pre>-- <br><div class="gmail_signature"><div dir="ltr"><div><div><font face="courier new,monospace"><em>Merid Legesse</em></font></div><div><font face="courier new,monospace"><em>QEERI, Doha, Qatar </em></font></div>
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