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<p style="margin-top:0;margin-bottom:0">Dear <span style="color: rgb(33, 33, 33); font-family: "Microsoft YaHei UI", "Microsoft YaHei", 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont; font-size: 14.6667px;">Giuseppe,</span></p>
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</span></p>
<p style="margin-top:0;margin-bottom:0"><span style="color: rgb(33, 33, 33); font-family: "Microsoft YaHei UI", "Microsoft YaHei", 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont; font-size: 14.6667px;"><span>Is occupations set to 'smearing' , in the cp.x as
same as pw.x ?</span><br>
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</span></span></p>
<p style="margin-top:0;margin-bottom:0"><span style="color: rgb(33, 33, 33); font-family: "Microsoft YaHei UI", "Microsoft YaHei", 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont; font-size: 14.6667px;"><span>Thank you.</span></span></p>
<p style="margin-top:0;margin-bottom:0"><span style="color: rgb(33, 33, 33); font-family: "Microsoft YaHei UI", "Microsoft YaHei", 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont; font-size: 14.6667px;"><span><br>
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<p style="margin-top:0;margin-bottom:0"><span style="color: rgb(33, 33, 33); font-family: "Microsoft YaHei UI", "Microsoft YaHei", 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont; font-size: 14.6667px;"><span>Clarence</span></span></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>发件人:</b> users <users-bounces@lists.quantum-espresso.org> 代表 Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>发送时间:</b> 2018年5月31日 21:35:47<br>
<b>收件人:</b> users@lists.quantum-espresso.org<br>
<b>主题:</b> Re: [QE-users] Magnetic moment and Spin polarization in cp.x</font>
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Dear Clarence<br>
You can't exactly "calculate" them, as you usually do in pw.x by <br>
starting from an initial guess. But you can fix the spin polarization <br>
of the system<br>
nspin=2,<br>
tot_magnetization=2.0,<br>
HTH<br>
Giuseppe<br>
<br>
Quoting LEUNG Clarence <liangxy123@hotmail.com>:<br>
<br>
> Dear QE users,<br>
><br>
><br>
> Can we calculate Magnetic moment and Spin polarization in cp.x ?<br>
><br>
><br>
> Thank you very much.<br>
><br>
><br>
> Clarence<br>
><br>
> CIty University of Hong Kong<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<br>
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