<div dir="ltr"><div><div><div><div><br></div>Sorry, somehow I did not get the error again. I must have done something stupid before. I am using intel compiler version 2016.1.150. <br><br></div>However, there is something serious thing I am encountering. When I do wannier90 calculation after finding case.mmn, case.amn and case.eig (up and down spins are added using w2waddsp), it gives me negative spread for Omega I e.g:<br><br> Spreads (Ang^2) Omega I = -2549.235637370<br> ================ Omega D = 1558.555122007<br> Omega OD = 3178.612948567<br> Final Spread (Ang^2) Omega Total = 2187.932433204<br><br></div>But we know that the spread has to be positive because it is expectation value of (r- <r>)^2 . I found similar post here:<br><a href="http://mailman.qe-forge.org/pipermail/wannier/2008-September/000199.html">http://mailman.qe-forge.org/pipermail/wannier/2008-September/000199.html</a><br><br>Since Omega I is only calculated from the case.mmn file, I suspect that there is some problem in doing so. <br></div><div><br></div>I am attaching input file. You are welcome to try this.<br><br><div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jul 4, 2016 at 11:38 AM, Elias Assmann <span dir="ltr"><<a href="mailto:elias.assmann@gmail.com" target="_blank">elias.assmann@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Niraj,<br>
<span class=""><br>
On 07/02/2016 02:57 AM, Niraj Aryal wrote:<br>
> Thank you Elias. The newer version of w2w ran without giving any<br>
> errors for test case. I will do more tests and let you know.<br>
<br>
</span>Good to hear, and thank you for reporting the compilation error.<br>
<span class=""><br>
> For this, I used the executables from the old SRC_trig directory and<br>
> they work fine with the new w2w executable.<br>
<br>
</span>This should pose no problems, except that there have been some<br>
bugfixes in write_win_backend.<br>
<span class=""><br>
> write_win_backend.f(292): error #6460: This is not a field name that<br>
> is defined in the encompassing structure.<br>
<br>
</span>L. 292 is the empty line after<br>
<br>
do i=1,inwf%Nproj<br>
print fmt_centers, centers(i)<br>
end do<br>
<br>
I can only assume that the error refers to inwf%Nproj. This is a bit<br>
odd because this and other fields of the same structure are used<br>
throughout that file. Are there any other errors? What compiler and<br>
version are you using?<br>
<br>
Also, can you make sure that write_inwf_backend.f is compiled against<br>
the new util_w2w.F? For instance, compile it in the wien2wannier<br>
source directory rather than the Wien2k one (“cd<br>
wien2wannier/SRC_trig; make write_win_backend”).<br>
<span class="HOEnZb"><font color="#888888"><br>
<br>
Elias<br>
<br>
--<br>
Elias Assmann<br>
Institute of Theoretical and Computational Physics<br>
TU Graz <<a href="https://itp.tugraz.at/" rel="noreferrer" target="_blank">https://itp.tugraz.at/</a>><br>
<br>
<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">With regards<br><br>Niraj Aryal<br>Grad. Student<div>Florida State University</div><div>Tallahassee, Florida-32304<br><br></div></div></div>
</div></div>