<div dir="ltr"><div>Dear all<br><br></div>I am looking forward to receive any kind help.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jun 10, 2015 at 2:59 PM, Seyed Mojtaba Rezaei Sani <span dir="ltr"><<a href="mailto:s.m.rezaeisani@gmail.com" target="_blank">s.m.rezaeisani@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="im HOEnZb"><div dir="ltr"><div><div><div><div><div>Dear Prof. Marzari<br><br></div>As you suggested I checked input files and they were exactly identical. but the difference in result remains.<br></div>I tried to make a change in calculations so I increased number of kpoints in non scf and wannier calculations from <br></div>a mesh of 12*12*1 to 16*16*1. The result was an improvement in band structure. you can find the plot attached. But <br></div>there are still some inadequacies to the pw band in the region gamma to X.<br></div>Again I increased the grid to a 24*24*1 mesh which encountered this error: <br><div><pre>Unable to satisfy B1 with any of the first 12 shells
Your cell might be very long, or you may have an irregular MP grid
Try increasing the parameter search_shells in the win file (default=12)</pre></div><div>Setting
the parameter search_shells = 60 solved the problem but now
inadequacies are in the region S to Y (the plot is attached).<br></div><div>I don't know if there is any parameter that I could change to solve this problem. Please give me any probable hint.<br></div>Thanks, </div></span><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jun 10, 2015 at 2:53 PM, Seyed Mojtaba Rezaei Sani <span dir="ltr"><<a href="mailto:s.m.rezaeisani@gmail.com" target="_blank">s.m.rezaeisani@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div>Dear Prof. Marzari<br><br></div>As you suggested I checked input files and they were exactly identical. but the difference in result remains.<br></div>I tried to make a change in calculations so I increased number of kpoints in non scf and wannier calculations from <br></div>a mesh of 12*12*1 to 16*16*1. The result was an improvement in band structure. you can find the plot attached. But <br></div>there are still some inadequacies to the pw band in the region gamma to X.<br></div>Again I increased the grid to a 24*24*1 mesh which encountered this error: <br><div><div><div><div><div><pre>Unable to satisfy B1 with any of the first 12 shells
Your cell might be very long, or you may have an irregular MP grid
Try increasing the parameter search_shells in the win file (default=12)</pre></div><div>Setting the parameter search_shells = 60 solved the problem but now inadequacies are in the region S to Y (the plot is attached).<br></div><div>I don't know if there is any parameter that I could change to solve this problem. Please give me any probable hint.<br></div><div>Thanks, <br></div></div></div></div></div></div><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 28, 2015 at 12:39 PM, Nicola Marzari <span dir="ltr"><<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
<br>
Well, the obvious thing to do is making sure your<br>
inputs are exactly identical, you re-run the calculations<br>
to make sure the error shows up again, and then you start<br>
doing a diff in the output files of quantum-espresso, and<br>
see where there is a difference.<br>
<br>
nicola<div><div><br>
<br>
<br>
<br>
On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Dear Wannier90 users,<br>
<br>
I am trying to calculate wannier functions for phosphorene using<br>
wannier90. first I tried to plot band structure using both<br>
quantum-espresso and wannier90. Results were in good agreement. Now I<br>
have upgraded espresso to 5.1.2 version but with the same inputs the<br>
obtained results are not similar.<br>
All files are attached and here in .win input:<br>
<br>
num_bands = 10<br>
num_wann = 10<br>
num_iter = 500<br>
<br>
Begin Unit_Cell_Cart<br>
Bohr<br>
6.282237122 0.000000000 0.0000000000<br>
0.000000000 8.651074073 0.0000000000<br>
0.000000000 0.000000000 26.456165734<br>
End Unit_Cell_Cart<br>
<br>
Begin Atoms_Frac<br>
P1 0.010000000 0.086656382 0.152592466<br>
P1 0.010000000 0.913343530 0.001000000<br>
P2 0.510000000 0.413343618 0.152592466<br>
P2 0.510000000 0.586656470 0.001000000<br>
End Atoms_Frac<br>
<br>
Begin Projections<br>
P1:sp3<br>
P2:py<br>
End Projections<br>
<br>
bands_plot = true<br>
<br>
begin kpoint_path<br>
G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000<br>
x 0.5000 0.0000 0.0000 S 0.5000 0.5000 0.0000<br>
S 0.5000 0.5000 0.0000 Y 0.0000 0.5000 0.0000<br>
Y 0.0000 0.5000 0.0000 G 0.0000 0.0000 0.0000<br>
end kpoint_path<br>
<br>
mp_grid = 12 12 1<br>
<br>
begin kpoints<br>
0.00000000 0.00000000 0.00000000<br>
.<br>
.<br>
.<br>
0.91666667 0.91666667 0.00000000<br>
End Kpoints<br>
<br>
I would greatly appreciate it if you kindly give me some hints.<br>
<br>
Best regards,<br>
<br>
--<br>
Seyed Mojtaba Rezaei Sani<br>
<br>
Institute for Research in Fundamental Sciences (IPM)<br>
School of Nano-Science<br>
Shahid Farbin Alley<br>
Shahid Lavasani st<br>
P.O. Box 19395-5531<br>
Tehran, Iran<br>
Tel: +98 21 2310 (3069)<br>
<br>
<br></div></div>
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<br><span><font color="#888888">
</font></span></blockquote><span><font color="#888888">
<br>
-- <br>
<br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
</font></span></blockquote></div><br><br clear="all"><br>-- <br><div><div dir="ltr"><span><font color="#888888"><span style="font-family:arial,helvetica,sans-serif">Seyed Mojtaba Rezaei Sani<br><br>Institute for Research in Fundamental Sciences (IPM)<br>
School of Nano-Science<br><font><span>Shahid Farbin Alley<br>
Shahid Lavasani st</span></font><br><font><span><font><span>P.O. Box 19395-5531<br></span></font>Tehran, Iran<br></span></font>Tel: +98 21 2310 (3069)<br></span></font></span></div></div>
</div>
</div></div></blockquote></div><br><br clear="all"><br>-- <br><div><div dir="ltr"><span><font color="#888888"><span style="font-family:arial,helvetica,sans-serif">Seyed Mojtaba Rezaei Sani<br><br>Institute for Research in Fundamental Sciences (IPM)<br>
School of Nano-Science<br><font><span>Shahid Farbin Alley<br>
Shahid Lavasani st</span></font><br><font><span><font><span>P.O. Box 19395-5531<br></span></font>Tehran, Iran<br></span></font>Tel: +98 21 2310 (3069)<br></span></font></span></div></div>
</div>
</div></div></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><span><font color="#888888"><span style="font-family:arial,helvetica,sans-serif">Seyed Mojtaba Rezaei Sani<br><br>Institute for Research in Fundamental Sciences (IPM)<br>
School of Nano-Science<br><font><span>Shahid Farbin Alley<br>
Shahid Lavasani st</span></font><br><font><span><font><span>P.O. Box 19395-5531<br></span></font>Tehran, Iran<br></span></font>Tel: +98 21 2310 (3069)<br></span></font></span></div></div>
</div>