<p>Dear Tao</p><p> You can see at the beginning of the outputfile. For example, if you set a automic generated 4*4*1 kpoints samping, but sometimes you may see 10 (or other number < 16) kpoints with different weights there, that means the code uses symmetry to reduce the sampling, sometimes you can see 16 kpoints with the same weights, that means no symmetry is used. You may try it yourself to confirm how to use nosym.</p><p>Sincerely</p><p>Pang Rui</p><div> </div><div> </div><div><sign signid="99"><div style="color: rgb(144, 144, 144); font-family: Arial Narrow; font-size: 12px;"><br><br><br><br>------------------</div><div style="color: rgb(0, 0, 0); font-family: Verdana; font-size: 14px;"><div><div class="logo" style="margin: 20px 0px 0px; width: 305px; height: 35px; line-height: 35px;"><img src="https://exmail.qq.com/cgi-bin/viewfile?type=logo&domain=sustc.edu.cn"></div><div class="c_detail" style="margin: 10px 0px 0px;"><h4 class="name" style="margin: 0px; line-height: 28px; font-size: 14px; font-weight: bold; -ms-zoom: 1;">庞瑞(PANG Rui)</h4><p class="position" style="margin: 0px; color: rgb(160, 160, 160); line-height: 22px;"></p><p class="department" style="margin: 0px; color: rgb(160, 160, 160); line-height: 22px;">South University of Science and Technology of China/Department of Physics</p><p class="department" style="margin: 0px; color: rgb(160, 160, 160); line-height: 22px;">No.1088,Xueyuan Road, Shenzhen,Guangdong<br></p><p class="phone" style="margin: 0px; color: rgb(160, 160, 160); line-height: 22px;"></p></div></div></div></sign></div><div> </div><div><includetail><div> </div><div> </div><div style="color: rgb(0, 0, 0);"><div style="padding: 2px 0px; font-family: Arial Narrow; font-size: 12px;">------------------ Original ------------------</div><div style="background: rgb(239, 239, 239); padding: 8px; font-size: 12px;"><div id="menu_sender"><b>From: </b> "linglingtao2014@gmail.com"<linglingtao2014@gmail.com>;</div><div><b>Date: </b> Wed, Aug 26, 2015 07:48 PM</div><div><b>To: </b> "pw_forum"<pw_forum@pwscf.org>; <wbr></div><div></div><div><b>Subject: </b> Re: [Pw_forum] How to set nosym for a spin-orbit calculation</div></div><div> </div><style></style>
<div style="font-size: 15px;">Dear Pang,</div><div style="font-size: 15px;">Thanks for your reply. The official example07 and example11 show how to perform scf or band calculations by including soc, where the <span style="line-height: 1.5; background-color: window;">nosym </span></div><div style="font-size: 15px;"><span style="line-height: 1.5; background-color: window;">was not set and the default value is </span><span style="line-height: 1.5; background-color: window;">nosym=false</span><span style="line-height: 1.5; background-color: window;">. </span><span style="line-height: 1.5; background-color: window;">In my experience, it is also recommended to switch off the symmetry when soc is included. </span></div><div style="font-size: 15px;"><span style="line-height: 1.5; background-color: window;">Therefore I am not sure how to set </span><span style="line-height: 1.5; background-color: window;">nosym in PWSCF. Thanks for your good suggestions again.</span></div><hr size="1" align="left" color="#b5c4df" style="width: 210px; height: 1px; font-size: 15px;">
<div><span><div style="margin: 10px; font-size: 10pt;"><pre style="font-size: 15px;"><span style="line-height: 1.5; background-color: window;">Lingling Tao </span></pre><pre style="font-size: 15px;"><span style="line-height: 1.5; background-color: window;">Department of Physics, The University of Hong Kong</span></pre></div></span></div>
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