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I can't see any problem with your procedure... just try it and see
if what you get makes sense.<br>
<br>
Best regards,<br>
<br>
Gabriele<br>
<br>
<br>
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<div>Dear Sclauzero Gabriele,<br>
</div>
thank you very
much for your suggestion. If I may I'd like to ask
another question:<br>
</div>
If my structure is already optimized and I want to see
the effect of electric field on the band gap then are
the following steps correct?<br>
</div>
1. start with the optimized structure and relax it under
the electric field (using tefield)<br>
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2. use the relax structure to do scf, nscf and dos.<br>
<br>
</div>
Thanks in advance.<br>
</div>
Rajdeep Banerjee<br>
(Ph. D. student)<br>
JNCASR, Bangalore,<br>
India</div>
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<pre class="moz-signature" cols="72">--
Dr. Gabriele Sclauzero
ETH Zurich
Materials Theory
HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland
Phone +41 44 633 94 10
Fax +41 44 633 14 59
<a class="moz-txt-link-abbreviated" href="mailto:gabriele.sclauzero@mat.ethz.ch">gabriele.sclauzero@mat.ethz.ch</a>
<a class="moz-txt-link-freetext" href="http://www.theory.mat.ethz.ch/people/postdocs/gsclauze">http://www.theory.mat.ethz.ch/people/postdocs/gsclauze</a></pre>
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