<div dir="ltr"><div><div><div>Hi Nicola<br><br></div>Thanks a lot for your kind response. Surely I did checked outputs before too. There was no considerable difference between them and also there is no unconverged band message. So I can say:<br></div><div><br>Re 1) Every thing works perfectly both in 5.1 and 5.1.2 versions except the disappointing obtained wannier90 band structure by the later.<br></div><div>Re 2) No difference.<br></div><div><br></div>As more details, please find all in/output files for both versions (except UNK ones which are too big) here:<br><br><a href="https://www.dropbox.com/sh/xhd3etb6zfz2e7c/AAClTpe-aGkwXVrzDcIq6L7Aa?dl=0" target="_blank">https://www.dropbox.com/sh/xhd3etb6zfz2e7c/AAClTpe-aGkwXVrzDcIq6L7Aa?dl=0</a><br><br></div>Thanks again,<br> <div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jun 15, 2015 at 12:23 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>
Hi Sani,<br>
<br>
<br>
I had mentioned in my email that you should check both<br>
your input and your output files - since the problems seem due<br>
to the change in version of quantum-espresso (I do appreciate you<br>
did check your input files, but I do wonder why you didn't<br>
read the email in full, since it was asking about the output).<br>
<br>
So - do you see any difference in the output files of quantum espresso?<br>
<br>
>From your plots my first guess would be that you have some states that<br>
are not converged at some k-point.<br>
<br>
1) can you confirm that in an older version of QE everything<br>
worked perfectly (*which one*?, and in 5.1.2 you have the problems below?<br>
<br>
2) do the outputs in the two cases differ - for the QE runs, and for the<br>
wannier runs, when run with *identical* inputs? If so, in what do they differ.<br>
<br>
Let us know re 1) and 2) - thanks a lot,<br>
<br>
nicola<span><br>
<br>
<br>
<br>
On 15/06/2015 09:40, Seyed Mojtaba Rezaei Sani wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span>
Dear all<br>
<br>
I am looking forward to receive any kind help.<br>
<br>
On Wed, Jun 10, 2015 at 2:59 PM, Seyed Mojtaba Rezaei Sani<br></span><span>
<<a href="mailto:s.m.rezaeisani@gmail.com" target="_blank">s.m.rezaeisani@gmail.com</a> <mailto:<a href="mailto:s.m.rezaeisani@gmail.com" target="_blank">s.m.rezaeisani@gmail.com</a>>> wrote:<br>
<br>
Dear Prof. Marzari<br>
<br>
As you suggested I checked input files and they were exactly<br>
identical. but the difference in result remains.<br>
I tried to make a change in calculations so I increased number of<br>
kpoints in non scf and wannier calculations from<br>
a mesh of 12*12*1 to 16*16*1. The result was an improvement in band<br>
structure. you can find the plot attached. But<br>
there are still some inadequacies to the pw band in the region gamma<br>
to X.<br>
Again I increased the grid to a 24*24*1 mesh which encountered this<br>
error:<br>
<br>
Unable to satisfy B1 with any of the first 12 shells<br>
Your cell might be very long, or you may have an irregular MP grid<br>
Try increasing the parameter search_shells in the win file (default=12)<br>
<br>
Setting the parameter search_shells = 60 solved the problem but now<br>
inadequacies are in the region S to Y (the plot is attached).<br>
I don't know if there is any parameter that I could change to solve<br>
this problem. Please give me any probable hint.<br>
Thanks,<br>
<br>
On Wed, Jun 10, 2015 at 2:53 PM, Seyed Mojtaba Rezaei Sani<br></span><span>
<<a href="mailto:s.m.rezaeisani@gmail.com" target="_blank">s.m.rezaeisani@gmail.com</a> <mailto:<a href="mailto:s.m.rezaeisani@gmail.com" target="_blank">s.m.rezaeisani@gmail.com</a>>> wrote:<br>
<br>
Dear Prof. Marzari<br>
<br>
As you suggested I checked input files and they were exactly<br>
identical. but the difference in result remains.<br>
I tried to make a change in calculations so I increased number<br>
of kpoints in non scf and wannier calculations from<br>
a mesh of 12*12*1 to 16*16*1. The result was an improvement in<br>
band structure. you can find the plot attached. But<br>
there are still some inadequacies to the pw band in the region<br>
gamma to X.<br>
Again I increased the grid to a 24*24*1 mesh which encountered<br>
this error:<br>
<br>
Unable to satisfy B1 with any of the first 12 shells<br>
Your cell might be very long, or you may have an irregular MP grid<br>
Try increasing the parameter search_shells in the win file (default=12)<br>
<br>
Setting the parameter search_shells = 60 solved the problem but<br>
now inadequacies are in the region S to Y (the plot is attached).<br>
I don't know if there is any parameter that I could change to<br>
solve this problem. Please give me any probable hint.<br>
Thanks,<br>
<br>
On Thu, May 28, 2015 at 12:39 PM, Nicola Marzari<br></span><div><div>
<<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a> <mailto:<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>>> wrote:<br>
<br>
<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<br>
<br>
<br>
<br>
<br>
On 28/05/2015 09:07, Seyed Mojtaba Rezaei Sani wrote:<br>
<br>
Dear Wannier90 users,<br>
<br>
I am trying to calculate wannier functions for<br>
phosphorene using<br>
wannier90. first I tried to plot band structure using both<br>
quantum-espresso and wannier90. Results were in good<br>
agreement. Now I<br>
have upgraded espresso to 5.1.2 version but with the<br>
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<br>
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>
_______________________________________________<br>
Wannier mailing list<br>
<a href="mailto:Wannier@quantum-espresso.org" target="_blank">Wannier@quantum-espresso.org</a><br></div></div>
<mailto:<a href="mailto:Wannier@quantum-espresso.org" target="_blank">Wannier@quantum-espresso.org</a>><div><div><br>
<a href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier" rel="noreferrer" target="_blank">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a><br>
<br>
<br>
--<br>
<br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of<br>
Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR<br>
MARVEL, EPFL<br>
<br>
<br>
<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>
<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>
<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>
</div></div></blockquote><div><div>
<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>
</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>