<div dir="ltr"><div>Hi Everybody,<br><br> <br>I try to use "wannier_ham.x" to generate a model Hamiltonian of graphene. The available example (PP/examples/WannierHam_example)</div><div> runs well, but the graphene case fails. After scf and nscf calculations, one problem occurs always during the third step : </div>
<div> </div><div>                                     <em><strong>            WARNING: k-points set is in the irreducible brillouin zone.</strong></em></div><div><br><em><strong>                                                                 Wannier energies and occupations are wrong!</strong></em></div>
<div><em><strong> Atomic wfc used for LDA+U Projector are orthogonalized</strong></em></div><div><em><strong> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine wannier_proj (1):<br>
     wrong orthogonalization on k-point<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</strong></em></div><div><em><strong>     stopping ...<br></strong></em></div><div>My <a href="http://wannier_hamilt.in/" target="_blank">wannier_hamilt.in</a> shows here:</div>
<div><em><strong>&inputpp<br> prefix='graphene'<br> outdir='./'<br> nwan =2</strong></em></div><div><em><strong>plot_bands=.true.</strong></em></div><div><em><strong>/<br>WANNIER_AC<br> Wannier# 1 4  5<br>
 atom 1<br> p 3 1.0<br> Wannier# 2 4  5<br> atom 2<br> p 3 1.0<br>/<br></strong></em></div><div>The related scf and nscf  files are also attached, anybody can give me some suggestions?<br><br>Wayne, Yan</div><div>Division of Physics and Applied Physics<br>
School of Physical and Mathematical Sciences<br>Nanyang Technological University, Singapore </div><div><a href="mailto:yanjiaxu@gmail.com" target="_blank">yanjiaxu@gmail.com</a></div></div><div class="gmail_extra"><br><br>
<div class="gmail_quote">2014-04-25 19:28 GMT+08:00 jiaxu yan <span dir="ltr"><<a href="mailto:yanjiaxu@gmail.com" target="_blank">yanjiaxu@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>Hi Everybody,<br><br> <br>I try to use "wannier_ham.x" to generate a model Hamiltonian of graphene. The available example (PP/examples/WannierHam_example)</div>
<div> runs well, but the graphene case fails. After scf and nscf calculations, one problem occurs always during the third step : </div>
<div> </div>
<div>                                     <em><strong>            WARNING: k-points set is in the irreducible brillouin zone.</strong></em></div>
<div><br><em><strong>                                                                 Wannier energies and occupations are wrong!</strong></em></div>
<div><em><strong> Atomic wfc used for LDA+U Projector are orthogonalized</strong></em></div>
<div><em><strong> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine wannier_proj (1):<br>     wrong orthogonalization on k-point<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</strong></em></div>


<div><em><strong>     stopping ...<br></strong></em></div>
<div>My <a href="http://wannier_hamilt.in" target="_blank">wannier_hamilt.in</a> shows here:</div>
<div><em><strong>&inputpp<br> prefix='graphene'<br> outdir='./'<br> nwan =2</strong></em></div>
<div><em><strong>plot_bands=.true.</strong></em></div>
<div><em><strong>/<br>WANNIER_AC<br> Wannier# 1 4  5<br> atom 1<br> p 3 1.0<br> Wannier# 2 4  5<br> atom 2<br> p 3 1.0<br>/<br></strong></em></div>
<div>The related scf and nscf  files are also attached, anybody can give me some suggestions?<br><br>Wayne, Yan</div>
<div>Division of Physics and Applied Physics<br>School of Physical and Mathematical Sciences<br>Nanyang Technological University, Singapore </div>
<div><a href="mailto:yanjiaxu@gmail.com" target="_blank">yanjiaxu@gmail.com</a></div>
</blockquote></div><br></div>