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Thanks! Many thanks! Super thanks for your patient and detailed answers, Paolo. It finally got solved. Following your guidance, I will do more digging and tests on these variables.
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all best
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-----原始邮件-----<br>
<b>发件人:</b><span id="rc_from">"Paolo Giannozzi" <p.giannozzi@gmail.com></span><br>
<b>发送时间:</b><span id="rc_senttime">2020-04-16 15:27:06 (星期四)</span><br>
<b>收件人:</b> "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br>
<b>抄送:</b> <br>
<b>主题:</b> Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)<br>
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On Thu, Apr 16, 2020 at 4:05 AM <<a href="mailto:zhangkan3@mail.sysu.edu.cn">zhangkan3@mail.sysu.edu.cn</a>> wrote:
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1) firstly, I used occupations = 'tetrahedra_opt'(the out1 file in attachments), it gets a warning in line 24 but gets job done. Is this set in related to the crystal? Is this method suitable for my system?
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with smearing, forces are exactly the derivatives of the energy. With tetrahedra, this is not true. With "optimized" tetrahedra, the error should however be sufficiently small to ensure a godd quality of forces.<br>
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2) secondly, I set smearing in input file (the scf file), I set it to cold by using generator (<a href="https://www.materialscloud.org/work/tools/qeinputgenerator" target="_blank">https://www.materialscloud.org/work/tools/qeinputgenerator</a>), while the error suggests to using gaussian.
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no, the error suggests (or was intended to suggest) that you set a value for the gaussian broadening "degauss"<br>
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So I deleted the cold set. And the error is back to k-points (the out file in attachments).
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no it's not: there is no error in k-points. What may happen is that your code does not like the absence of a new line at the end of your file (it ends on the last line). Add an empty new line at the end.
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3) as your suggestion, does it mean that if I want to set tot_magnetization I should know a possible range in magnetization about my system at least?<br>
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usually you should not need to set the total magnetization
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Paolo <br>
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All best,
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Kan Zhang
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<blockquote style="padding-left:5px;margin-right:0px;margin-left:5px;border-left-color:#B6B6B6;border-left-width:2px;border-left-style:solid;" name="replyContent">
-----原始邮件-----<br>
<b>发件人:</b><span id="gmail-m_-8978468797149728990rc_from">"Paolo Giannozzi" <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span><br>
<b>发送时间:</b><span id="gmail-m_-8978468797149728990rc_senttime">2020-04-15 17:53:24 (星期三)</span><br>
<b>收件人:</b> "Quantum ESPRESSO users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>抄送:</b> <br>
<b>主题:</b> Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)<br>
<br>
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On Wed, Apr 15, 2020 at 11:18 AM <<a href="mailto:zhangkan3@mail.sysu.edu.cn" target="_blank">zhangkan3@mail.sysu.edu.cn</a>> wrote:
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celldm(4) = 120.000
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celldm(5) = 90.000
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celldm(6) = 90.000<br>
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these must be the cosines, not the angles. Luckily they are ignored for ibrav=4of angles, not the <br>
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diagonalization = 'cg'
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don't use this option unless you have a good reason to <br>
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<b>I have difficulties on how to specify the magnetization related variables. Why these variables must be specified? </b>
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because if you don't constrain the magnetization and don't break the symmetry, you don't get any magnetization;
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if you don't constrain the magnetization but break the symmetry and leave the system find its preferred magnetization, you need to allow for fractional occupancies;
if you constrain the magnetization, you also constrain occupancies
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The after error report is: Error in routine card_kpoints (1):error while reading automatic k points.
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you made something else from what you describe: there is nothing wrong in card k_points.<br>
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Paolo
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I am afraid that this will be a dead cycle. So I am here to seeking some suggestions, sincerely.
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<p>
Kan Zhang
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from Sun Yat-sen University,China
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
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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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