<div dir="ltr">Helllo,<div>it looks like you have chosen a wrong set of energy bands for projecting procedure. </div><div>That is the output of projwfc.x for you graphene structure:</div><div>------</div><div><div>   state #  1: atom  1 (C  ), wfc  1 (l=0 m= 1)</div>
<div>   state #  2: atom  1 (C  ), wfc  2 (l=1 m= 1)</div><div>   state #  3: atom  1 (C  ), wfc  2 (l=1 m= 2)</div><div>   state #  4: atom  1 (C  ), wfc  2 (l=1 m= 3)</div><div>   state #  5: atom  2 (C  ), wfc  1 (l=0 m= 1)</div>
<div>   state #  6: atom  2 (C  ), wfc  2 (l=1 m= 1)</div><div>   state #  7: atom  2 (C  ), wfc  2 (l=1 m= 2)</div><div>   state #  8: atom  2 (C  ), wfc  2 (l=1 m= 3)</div><div><br></div><div> k =  0.0000000000  0.0000000000  0.0000000000</div>
<div>==== e( Â 1) = Â -20.53160 eV ====</div><div>Â Â Â psi = 0.490*[# Â 1]+0.490*[# Â 5]+</div><div>Â Â |psi|^2 = 0.981</div><div>==== e( Â 2) = Â Â -8.84241 eV ====</div><div>Â Â Â psi = 0.474*[# Â 2]+0.474*[# Â 6]+</div><div>
  |psi|^2 = 0.948</div><div>==== e(  3) =   -4.04773 eV ====</div><div>   psi = 0.249*[#  3]+0.249*[#  4]+0.249*[#  7]+0.249*[#  8]+</div><div>  |psi|^2 = 0.997</div><div>==== e(  4) =   -4.04773 eV ====</div>
<div>Â Â Â psi = 0.249*[# Â 3]+0.249*[# Â 4]+0.249*[# Â 7]+0.249*[# Â 8]+</div><div>Â Â |psi|^2 = 0.997</div><div>==== e( Â 5) = Â Â 2.24270 eV ====</div><div>Â Â Â psi = 0.004*[# Â 1]+0.004*[# Â 5]+</div><div>Â Â |psi|^2 = 0.008</div>
</div><div>------</div><div>According to <a href="http://wannier_ham.in">wannier_ham.in</a> file you are interested in states number 4 and 8 (p 3 states). And you suggest that these two states corresponds to bands number 4 and 5.</div>
<div>As you can see from the listing above there are no any components of states 4 or 8 for band number 5 at Gamma-point. That is why the projection procedure fails at Gamma (an integer number in the string "Â Error in routine wannier_proj (1):" means the k-point number where a problem arises).</div>
<div><br></div><div>I would advice you:Â </div><div>1) to compute the band structure of the compound</div><div>2) To define the energy interval (in eV) for bands under consideration</div><div>3) to use use_energy_int = .true. option and to define the bands set for projection via the minimum and maximum energy values like:</div>
<div><br></div><div><div>Â Wannier# 1 -4.5 2.95</div><div>Â atom 1</div><div>Â p 3 1.0</div><div>Â Wannier# 2 -4.5 2.95</div><div>Â atom 2</div><div>Â p 3 1.0</div></div><div><br></div><div>Hope it helps :)</div><div class="gmail_extra">
<br><br><div class="gmail_quote">2014-04-28 20:20 GMT+06:00 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</div>
<div>Â </div>
<div>I have followed Sclauzero Gabriele's<strong> </strong>suggestions and the error still occur:</div><div class="">
<div>Â </div>
<div><strong><em>Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>Â Â Â Â Error in routine wannier_proj (1):<br>Â Â Â Â wrong orthogonalization on k-point<br>Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</em></strong></div>
<div><strong><em></em></strong>Â </div>
</div><div>Anyone know about it? All related files are attached...</div><div class="">
<div><strong><em></em></strong>Â </div>Wayne, Yan<br>Division of Physics and Applied Physics<br>School of Physical and Mathematical Sciences<br>Nanyang Technological University, Singapore<br></div><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">yanjiaxu at gmail.com</a><br>
<br>
<div><strong><em></em></strong>Â </div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Best regards,<br>Dr. Dmitry Korotin<br><br>
Institute of Metal Physics<br>S. Kovalevskaya, 18<br>620990 Yekaterinburg<br>Russia
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