[Wannier] question on u_matrix

[Deyu Lu]

Thank you, Arash. You are right about the pp.x with plot_num=7. Although it
keeps the phase for gamma only calculation, the output is the squared
modulus. After generating the output for wavefunc by modifying 
local_dos.f90, I was able to plot the wannier function in this alternative
way. The only difference is an overall factor, as compared 
to the data generated directly from wannier90, which equals to the sqrt of the cell volume.

Deyu

--- On Sat, 5/28/11, Arash Mostofi <a.mostofi at imperial.ac.uk> wrote:

From: Arash Mostofi <a.mostofi at imperial.ac.uk>
Subject: Re: [Wannier] question on u_matrix
To: "Deyu Lu" <deyulu at yahoo.com>
Cc: "wannier at quantum-espresso.org" <wannier at quantum-espresso.org>
Date: Saturday, May 28, 2011, 9:16 AM



  

    
  
  
    Dear Deyu Lu,

      

      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.

      

      Best wishes,

      

      Arash

    
    --
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.mostofi at imperial.ac.uk
W  http://www.cmth.ph.ic.ac.uk/people/a.mostofi

    

    On 27/05/2011 21:11, Deyu Lu wrote:
    
      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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