<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Thank you, Arash. You are right about the pp.x with <font face="Calibri">plot_num=7. Although it<br>keeps the phase for gamma only calculation, the output is the squared<br>modulus. After generating the output for wavefunc by modifying <br>local_dos.f90, I was able to plot the wannier function in this alternative<br>way. The only difference is an overall factor, as compared <br>to the data generated directly from wannier90, which equals to the sqrt of the cell volume.<br><br>Deyu<br></font><br>--- On <b>Sat, 5/28/11, Arash Mostofi <i><a.mostofi@imperial.ac.uk></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Arash Mostofi <a.mostofi@imperial.ac.uk><br>Subject: Re: [Wannier] question on u_matrix<br>To: "Deyu Lu" <deyulu@yahoo.com><br>Cc: "wannier@quantum-espresso.org"
<wannier@quantum-espresso.org><br>Date: Saturday, May 28, 2011, 9:16 AM<br><br><div id="yiv1880684122">
<font face="Calibri">Dear Deyu Lu,<br>
<br>
If I'm not mistaken, in Quantum-Espresso, pp.x with plot_num=7
gives you the squared modulus |\psi_{nk}|^2 of a particular
wavefunction, not the wavefunction itself, so I'm not surprised
your approach does not work.<br>
<br>
Best wishes,<br>
<br>
Arash<br>
</font>
<pre class="yiv1880684122moz-signature">--
Dr Arash A Mostofi
Senior Lecturer and RCUK Fellow
Depts of Materials & Physics
Imperial College London
London SW7 2AZ, United Kingdom
T +44 (0)207 594 8154
F +44 (0)207 594 6757
E <a rel="nofollow" class="yiv1880684122moz-txt-link-abbreviated" ymailto="mailto:a.mostofi@imperial.ac.uk" target="_blank" href="/mc/compose?to=a.mostofi@imperial.ac.uk">a.mostofi@imperial.ac.uk</a>
W <a rel="nofollow" class="yiv1880684122moz-txt-link-freetext" target="_blank" href="http://www.cmth.ph.ic.ac.uk/people/a.mostofi">http://www.cmth.ph.ic.ac.uk/people/a.mostofi</a>
</pre>
<br>
On 27/05/2011 21:11, Deyu Lu wrote:
<blockquote type="cite">
<pre>Dear Wannier90 developers:
I have a question about some basics of using wannier function.
My current goal is to read the unitary transformation matrix U from wannier 90 and to interface it with Quantum Espresso to achieve some new functionality. Take silane for example, which is the example07 in the tutorial. Since I didn't find the final result of the U matrix in the main output file, I wrote a short code based on param_read_chkpt to read u_matrix from the check point file. The results are listed at the end. In order to check if this is correct, I stored the wavefunc from pwscf with pp.x (plot_num= 7, kpoint=1, kband = 1, lsign = .true.).
To my understanding the wannier functions can be reproduced from
mixing those wavefunc with u_matrix. However, the xsf file generated this way (using pp.x, e.g., weight(1) = 500, weight(2) = -474.3, weight(3) = -304.5, weight(4) = -657.5) doesn't look like the wannier function obtained directly from wannier 90. Did I miss something?
BTW, it there any way to access the archive, as <a rel="nofollow" class="yiv1880684122moz-txt-link-freetext" target="_blank" href="http://www.democritos.it/mailman/listinfo/wannier">http://www.democritos.it/mailman/listinfo/wannier</a> doesn't respond.
Thanks
Deyu Lu
************************************************
Deyu Lu
Assistant Physicist, Theory & Computation Group
the Center for Functional Nanomaterials
Rm 1002, Building 735, Brookhaven National Lab
Upton, NY, 11973
webpage: <a rel="nofollow" class="yiv1880684122moz-txt-link-freetext" target="_blank" href="http://www.bnl.gov/cfn/people/?id=24608">http://www.bnl.gov/cfn/people/?id=24608</a>
************************************************
output U matrix
1 1 1 0.5000E+00 0.0000E+00
2 1 1 -0.4743E+00 0.0000E+00
3 1 1 -0.3045E+00 0.0000E+00
4 1 1 -0.6575E+00 0.0000E+00
1 2 1 0.5000E+00 0.0000E+00
2 2 1 -0.1953E+00 0.0000E+00
3 2 1 -0.4353E+00 0.0000E+00
4 2 1 0.7227E+00 0.0000E+00
1 3 1 0.5000E+00 0.0000E+00
2 3 1 0.8411E+00 0.0000E+00
3 3 1 -0.1012E+00 0.0000E+00
4 3 1 -0.1796E+00 0.0000E+00
1 4 1 0.5000E+00 0.0000E+00
2 4 1 -0.1716E+00 0.0000E+00
3 4 1 0.8411E+00 0.0000E+00
4 4 1 0.1144E+00 0.0000E+00
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</pre>
</blockquote>
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