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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;">Dear Giuseppe,</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;">Thanks for your reply.</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;"><br>
</span></p>
<p style="margin-top:0;margin-bottom:0"><font color="#212121" face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont"><span style="font-size: 14.6667px;">If I perform 300 K MD simulation in pw.x, the <span>wavefunction is
at 300 K or just at 0K?</span></span></font></p>
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</span></span></font></p>
<p style="margin-top:0;margin-bottom:0"><font color="#212121" face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont"><span style="font-size: 14.6667px;">Can we add more K-point in <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;">MD
simulation in pw.x instead of Gamma point?</span></span></font></p>
<p style="margin-top:0;margin-bottom:0"><font color="#212121" face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont"><span style="font-size: 14.6667px;"><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;"><br>
</span></span></font></p>
<p style="margin-top:0;margin-bottom:0"><font color="#212121" face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont"><span style="font-size: 14.6667px;">Clarence</span></font></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 22:33:04<br>
<b>收件人:</b> Quantum Espresso users Forum<br>
<b>主题:</b> Re: [QE-users] 答复: Magnetic moment and Spin polarization in cp.x</font>
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No, it is a little more complex. AFAIK, you can perform <br>
spin-unrestricted fixed-occupation MD simulations (no smearing), or <br>
ensemble-DFT simulations. There are limitations in the latter case <br>
(BOMD only, CG diaginalization, ...), but I cannot provide further <br>
information because I've never used it. Flick through <br>
CPV/examples/example08 for details<br>
Best<br>
Giuseppe<br>
<br>
Quoting LEUNG Clarence <liangxy123@hotmail.com>:<br>
<br>
> Dear Giuseppe,<br>
><br>
><br>
> Is occupations set to 'smearing' , in the cp.x as same as pw.x ?<br>
><br>
><br>
> Thank you.<br>
><br>
><br>
> Clarence<br>
><br>
><br>
> ________________________________<br>
> 发件人: users <users-bounces@lists.quantum-espresso.org> 代表 Giuseppe <br>
> Mattioli <giuseppe.mattioli@ism.cnr.it><br>
> 发送时间: 2018年5月31日 21:35:47<br>
> 收件人: users@lists.quantum-espresso.org<br>
> 主题: Re: [QE-users] Magnetic moment and Spin polarization in cp.x<br>
><br>
><br>
> 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>
> _______________________________________________<br>
> users mailing list<br>
> users@lists.quantum-espresso.org<br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><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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