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<p>Dear Liang,</p>
<p><br>
</p>
<p>The turbo_eels.x code can be used for the spin-polarized case (noncollinear case: noncolin=.true.) and for metals.</p>
<p><br>
</p>
<p>Regards,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">Laboratory of Theory and Simulation of Materials
<font color="808080"><font face="'Times New Roman', Times, serif">(THEOS)</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"><br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of LEUNG Clarence <liangxy123@hotmail.com><br>
<b>Sent:</b> Thursday, August 17, 2017 10:29 AM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> [Pw_forum] 答复: Problem in turbo code</font>
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<p>Dear <span>Iurii,</span></p>
<p><span><br>
</span></p>
<p>Can <font face="Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont">turbo_EELS be used in <span>Spin-polarized, metallic case or the system with odd electron?</span></font></p>
<p><font face="Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont"><span><br>
</span></font></p>
<p><font face="Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont">Many thanks.</font></p>
<p><font face="Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont"><br>
</font></p>
<p><font face="Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont">Best regards,</font></p>
<p>LIANG Xiongyi</p>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>发件人:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> 代表 Timrov Iurii <iurii.timrov@epfl.ch><br>
<b>发送时间:</b> 2017年8月17日 15:58:37<br>
<b>收件人:</b> pw_forum@pwscf.org<br>
<b>主题:</b> Re: [Pw_forum] Problem in turbo code</font>
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<p>Dear Liang Xiongyi,</p>
<p><br>
</p>
<p>- Spin-polarized case is not implemented in turbo_lanczos.x and turbo_davidson.x.
<br>
</p>
<p>- If your system is metallic (no gap), this is also cannot be studied with the aforementioned codes.</p>
<p><br>
</p>
<p>> What should I do? </p>
<p><br>
</p>
<p>The only solution I see is to implement what is needed.</p>
<p><br>
</p>
<p>Regards,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font>
</font></div>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">Laboratory of Theory and Simulation of Materials
<font color="808080"><font face="'Times New Roman', Times, serif">(THEOS)</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"><br>
</font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of LEUNG Clarence <liangxy123@hotmail.com><br>
<b>Sent:</b> Wednesday, August 16, 2017 2:24 PM<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] Problem in turbo code</font>
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<p>Dear QE users,</p>
<p><br>
</p>
<p>Now, I use turbo_lanczos.x to calculate the absorption coefficient.</p>
<p><br>
</p>
<p>However, I found that Only non-polarized systems are allowed.</p>
<p><br>
</p>
<p>My system has odd electron, so I can not use non-polarized calculation (nspin = 1,
<span>occupations = fixed )</span></p>
<p><span><br>
</span></p>
<p>What should I do? And How can I get absorption coefficient of the system with odd electron ???</p>
<p><br>
</p>
<p>Many thanks.</p>
<p><br>
</p>
<p>Best regards,</p>
<p>LIANG Xiongyi</p>
<p>CIty University of Hong Kong</p>
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