<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( 1) = -20.53160 eV ====</div><div> psi = 0.490*[# 1]+0.490*[# 5]+</div><div> |psi|^2 = 0.981</div><div>==== e( 2) = -8.84241 eV ====</div><div> psi = 0.474*[# 2]+0.474*[# 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> psi = 0.249*[# 3]+0.249*[# 4]+0.249*[# 7]+0.249*[# 8]+</div><div> |psi|^2 = 0.997</div><div>==== e( 5) = 2.24270 eV ====</div><div> psi = 0.004*[# 1]+0.004*[# 5]+</div><div> |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 " Error in routine wannier_proj (1):" means the k-point number where a problem arises).</div>
<div><br></div><div>I would advice you: </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> Wannier# 1 -4.5 2.95</div><div> atom 1</div><div> p 3 1.0</div><div> Wannier# 2 -4.5 2.95</div><div> atom 2</div><div> 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> </div>
<div>I have followed Sclauzero Gabriele's<strong> </strong>suggestions and the error still occur:</div><div class="">
<div> </div>
<div><strong><em> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine wannier_proj (1):<br> wrong orthogonalization on k-point<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</em></strong></div>
<div><strong><em></em></strong> </div>
</div><div>Anyone know about it? All related files are attached...</div><div class="">
<div><strong><em></em></strong> </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> </div>
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