[Wannier] question on u_matrix
Deyu Lu
deyulu at yahoo.com
Fri May 27 22:11:40 CEST 2011
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 http://www.democritos.it/mailman/listinfo/wannier 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: http://www.bnl.gov/cfn/people/?id=24608
************************************************
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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