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<div><span></span>Dear Paolo,</div><div> Sorry to have expressed the wrong idea. </div><div>1) I want to ask how to merely force the wavefunction at Gamma point to real numbers in a calculation with many k points, I do not care the case of other k points. "<span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">The former case is implemented", is it implemented? However, I output the wavefunction at Gamma point, result shows that wavefunction at Gamma point is complex. </span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><br></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">2)</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">Furthermore, I found that the elements of wavefunction array belong to identical k points share the same phase. Then can I multiply wavefuntions at all k points by </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">the oppsite phase of wavefunction at Gamma point</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">. Then the wavefunction at Gamma point becomes real numbers, </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">the relative phase between wavefunction at all k points keep unchange and</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> physical properties will remain. Correct me if I am wrong.</span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><br></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">Jiqiang Li</span></div>
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<blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div> </div><div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"><div style="PADDING-RIGHT: 8px; PADDING-LEFT: 8px; FONT-SIZE: 12px;FONT-FAMILY:tahoma;COLOR:#000000; BACKGROUND: #efefef; PADDING-BOTTOM: 8px; PADDING-TOP: 8px"><div><b>From:</b> <a href="mailto:p.giannozzi@gmail.com">Paolo Giannozzi</a></div><div><b>Date:</b> 2015-10-28 17:31</div><div><b>To:</b> <a href="mailto:q-e-developers@qe-forge.org">General discussion list for Quantum ESPRESSO developers</a></div><div><b>CC:</b> <a href="mailto:jqli14@fudan.edu.cn">jqli14</a></div><div><b>Subject:</b> Re: [Q-e-developers] wavefunction</div></div></div><div><div class="FoxDiv20151028173521236561"><div dir="ltr"><div>You cannot, in general. You can choose real wavefunctions only for Gamma (k=0), or if the system has inversion symmetry. The former case is implemented, the latter is not.<br></div><div>It wouldn't be that difficult to implement it, but it must be done with care.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Oct 28, 2015 at 8:07 AM, jqli14 <span dir="ltr"><<a href="mailto:jqli14@fudan.edu.cn" target="_blank">jqli14@fudan.edu.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.5em; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;">Dear all,<br>
In a calculation with many k points, how to force the wavefunctions to real numbers but not complex numbers?<br>
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Jiqiang Li<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span><span><font color="#888888">Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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