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<div class="moz-cite-prefix">Dear Yan Wayne,<br>
wannier_ham.x is not part of Wannier90, but of Quantum ESPRESSO,
so I think that you cannot get any help in this forum regarding
the error you report.<br>
<br>
On the other hand, to get H(k) with Wannier90:<br>
I do not recall a specific flag to print the interpolated H(k)
[please correct me if I am wrong]; however, H(k) is calculated
every time one asks, e.g., for a band structure (but typically it
is immediately diagonalized and only the eigenvalues are printed).
<br>
<br>
If you want to obtain H(k), the easiest way that I can think of at
the moment is:<br>
<br>
- calculate the Wannier functions using Wannier90.<br>
<br>
- Once you obtain the Wannier functions, do the usual checks to
verify that you got the correct functions (real WF, good band
structure interpolation)<br>
<br>
- then, I suggest you to give a look at the geninterp module,
contained in the new postw90.x executable of Wannier90 v. 2.0 (see
documentation <a class="moz-txt-link-freetext" href="http://www.wannier.org/doc/user_guide.pdf">http://www.wannier.org/doc/user_guide.pdf</a> at pages
125-126).<br>
<br>
The module calculates the bands (and possibly band derivatives) on
any list of kpoints specified in input.<br>
<br>
I suggest that you first check that you get the correct bands;
then, to get H(k), you need to slightly modify the source code
(postw90/geninterp.F90) to print H(k).<br>
<br>
The lines to look at are around lines 222-223, <br>
<br>
<tt> call fourier_R_to_k(kpt,HH_R,HH,0) </tt><tt><br>
</tt><tt> call
utility_diagonalize(HH,num_wann,localeig(:,i),UU) </tt><br>
<br>
where the first line calculates the H(k) at the given kpoint kpt,
and stores it in HH. The next line diagonalizes it.<br>
What you should do is to print HH in between (just be careful
because the logic around those two lines is a little bit
complicated due to the need to parallelize the routine).<br>
<br>
Best,<br>
Giovanni Pizzi<br>
<br>
<br>
<br>
On 05/06/2014 08:50 AM, jiaxu yan wrote:<br>
</div>
<blockquote
cite="mid:CAHzdsstDB=+6fbF9x41rczm+ahVHGOv8gPeR=3HLgNREAK3WMg@mail.gmail.com"
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<div>Hi all</div>
<div> </div>
<div>Sorry to bother you again. Still the same problem: How to
get the k-space H(k) in Wannier functions basis<br>
instead of the real space Hamiltonian H(R) given in
case_hr.dat? After scf and nscf calculations, I want to
obtain the model Hamiltonian using wannier_ham.x for graphene.
I have tried different version of pwscf and different
potential...But it always failed and one error always occurs:</div>
<div>
<div> </div>
<div><strong> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine wannier_proj (1):<br>
wrong orthogonalization on k-point<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</strong></div>
</div>
<div><strong> stopping ...<br>
</strong></div>
<div><strong></strong> </div>
<div>I am struggling and need help.... Anyone can help me fixing
this problem? All related files are attached. </div>
<div class="HOEnZb">
<div class="h5">
<div> </div>
<div> </div>
<div>Wayne, Yan<br>
Division of Physics and Applied Physics<br>
School of Physical and Mathematical Sciences<br>
Nanyang Technological University, Singapore<br>
</div>
</div>
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<br>
<br>
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</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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