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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;">Paolo，</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;">It that any simulation perform non-zero K wavefunction?</span></p>
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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;">Clarence</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 Paolo Giannozzi <p.giannozzi@gmail.com><br>
<b>发送时间:</b> 2018年6月1日 14:18:28<br>
<b>收件人:</b> Quantum Espresso users Forum<br>
<b>主题:</b> Re: [QE-users] 答复: 答复: 答复: Magnetic moment and Spin polarization in cp.x</font>
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<div dir="ltr">On Fri, Jun 1, 2018 at 8:05 AM, LEUNG Clarence <span dir="ltr"><<a href="mailto:liangxy123@hotmail.com" target="_blank">liangxy123@hotmail.com</a>></span> wrote:<br>
<br>
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<div dir="ltr"><span>The wavefunction in cp.x is at 300K or at 0K?</span></div>
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<div>Also OK (but not exactly on the ground state): the electron dynamics in CP is fictitious, it is not a real dynamics.<br>
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<p style="margin-top:0; margin-bottom:0"><span></span><span>Can we use the projwfx. to project the wavefunction from cp.x?</span></p>
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<div>yes, it should work<br>
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<div>Paolo<br>
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<p style="margin-top:0; margin-bottom:0">Thanks very much.</p>
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<p style="margin-top:0; margin-bottom:0">Clarence</p>
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<div id="x_m_2363768509176047507divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>发件人:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-<wbr>espresso.org</a>>
代表 Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>发送时间:</b> 2018年6月1日 13:46:41<br>
<b>收件人:</b> Quantum Espresso users Forum<br>
<b>主题:</b> Re: [QE-users] 答复: 答复: Magnetic moment and Spin polarization in cp.x</font>
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<div dir="ltr">On Fri, Jun 1, 2018 at 5:07 AM, LEUNG Clarence <span dir="ltr"><<a href="mailto:liangxy123@hotmail.com" target="_blank">liangxy123@hotmail.com</a>></span> wrote:<br>
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<br>
<p style="margin-top:0; margin-bottom:0"><font face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont" color="#212121"><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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<div>0K <br>
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<p style="margin-top:0; margin-bottom:0"><font face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont" color="#212121"><span style="font-size:14.6667px"><span><br>
</span></span></font></p>
<p style="margin-top:0; margin-bottom:0"><font face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont" color="#212121"><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>
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<div>yes, but typically one does MD in aperiodic systems described by large supercells, so using more k-points than Gamma only is seldom useful
<br>
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<div>Paolo<br>
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<p style="margin-top:0; margin-bottom:0"><font face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont" color="#212121"><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 face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont" color="#212121"><span style="font-size:14.6667px">Clarence</span></font></p>
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<div id="x_m_2363768509176047507x_m_8225866337846863890divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>发件人:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-e<wbr>spresso.org</a>>
代表 Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><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 <<a href="mailto:liangxy123@hotmail.com" target="_blank">liangxy123@hotmail.com</a>>:<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>
> ______________________________<wbr>__<br>
> 发件人: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-e<wbr>spresso.org</a>> 代表 Giuseppe
<br>
> Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
> 发送时间: 2018年5月31日 21:35:47<br>
> 收件人: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.o<wbr>rg</a><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 <<a href="mailto:liangxy123@hotmail.com" target="_blank">liangxy123@hotmail.com</a>>:<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: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
><br>
> ______________________________<wbr>_________________<br>
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https://lists.quantum-espresso<wbr>.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: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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