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-</style><span style="font-size: 12pt; background-color: white;"><div style="margin-top: 0px; margin-bottom: 0px;">Dear All,</div>
<div style="margin-top: 0px; margin-bottom: 0px;"><br/>
</div>
<div style="margin-top: 0px; margin-bottom: 0px;">I am doing the wannierization
in order to get the Hamiltonian based on wannier basis sets, which is
localized on the atom. May I make some general enquiries?</div>
<div style="margin-top: 0px; margin-bottom: 0px;"><br/>
</div>
<div style="margin-top: 0px; margin-bottom: 0px;">In my calculation, I did not
set up conv_window nor conv_tol flags in the seedname.win file. After
the calculation done, I found the band structure perfectly matched that
gained by Quantum Espresso. I upload my results
into the attachment so that you could refer to it. I checked
the convergence of the spread in each iteration in the
seedname.wout file and found the following information in the
last iteration step.</div>
<div style="margin-top: 0px; margin-bottom: 0px;"><br/>
</div>
<div style="margin-top: 0px; margin-bottom: 0px;"><strong>Sum of centres and spreads (105.100061,219.889174,787.360585 ) 566.02278059</strong><br/><strong>
</strong></div>
<div style="margin-top: 0px; margin-bottom: 0px;"><br/><strong>
</strong></div>
<div style="margin-top: 0px; margin-bottom: 0px;"><strong>1000 -0.429E+00 7.0179531852 566.0228135363 2571.04 <-- CONV</strong><br/><strong>
O_D= 43.7907605 O_OD= 225.4234544 O_TOT= 566.0228135 <-- SPRD</strong><br/><strong>
Delta: O_D= -0.2982138E+00 O_OD= -0.1308025E+00 O_TOT= -0.4290163E+00 <-- DLTA</strong></div>
<div style="margin-top: 0px; margin-bottom: 0px;"><br/>
</div>
<div style="margin-top: 0px; margin-bottom: 0px;">Regarding the convergence
issue, I am not sure whether my calculation is reliable; though I got
band structure perfectly match. Would anyone please tell me whether I should
set up conv_window and conv_tol flags in seedname.win
file or not? If I should, what value people usually use for conv_tol?
Thank you.</div>
<div style="margin-top: 0px; margin-bottom: 0px;"><br/>
</div>
<div style="margin-top: 0px; margin-bottom: 0px;">My another enquiry is that
should I set up guiding_centres = true in the seedname.win file if I am
not sure where the exact projection centre is. I am doing non-collinear
calculation (spin-orbit coupling) and I found
that wannier90 code could not plot wannier functions for such
calculation. Is there any way to determine the correct projection
centre?</div>
<div style="margin-top: 0px; margin-bottom: 0px;"><br/>
</div>
<div style="margin-top: 0px; margin-bottom: 0px;">On the other hand, is it
possible to calculate the band structure within a certain smaller energy
window (for instance -2 eV ~ 2 eV) by Quantum espresso, rather than
within the whole energy span (-12 eV ~6 eV)? I apologies if I ask something stupid.</div>
<div style="margin-top: 0px; margin-bottom: 0px;"><br/>
</div>
<div style="margin-top: 0px; margin-bottom: 0px;">Any help will be appreciated.</div>
<div style="margin-top: 0px; margin-bottom: 0px;"><br/>
</div>
<div style="margin-top: 0px; margin-bottom: 0px;">Kind regards,</div>
<div style="margin-top: 0px; margin-bottom: 0px;"><br/>
</div>
<div style="margin-top: 0px; margin-bottom: 0px;">Kenan Song</div></span><style type="text/css">
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