[QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

Thu Apr 16 09:46:20 CEST 2020

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.

all best

-----原始邮件-----
发件人:"Paolo Giannozzi" <p.giannozzi at gmail.com>
发送时间:2020-04-16 15:27:06 (星期四)
收件人: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
抄送:
主题: Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

On Thu, Apr 16, 2020 at 4:05 AM <zhangkan3 at mail.sysu.edu.cn> wrote:

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?

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.

2) secondly, I set smearing in input file (the scf file), I set it to cold by using generator (https://www.materialscloud.org/work/tools/qeinputgenerator), while the error suggests to using gaussian.

no, the error suggests (or was intended to suggest) that you set a value for the gaussian broadening "degauss"

So I deleted the cold set. And the error is back to k-points (the out file in attachments). 

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.

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?

usually you should not need to set the total magnetization

Paolo

All best,

Kan Zhang

-----原始邮件-----
发件人:"Paolo Giannozzi" <p.giannozzi at gmail.com>
发送时间:2020-04-15 17:53:24 (星期三)
收件人: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
抄送:
主题: Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

On Wed, Apr 15, 2020 at 11:18 AM <zhangkan3 at mail.sysu.edu.cn> wrote:

celldm(4)       =  120.000 celldm(5)       =  90.000  celldm(6)       =  90.000

these must be the cosines, not the angles. Luckily they are ignored for ibrav=4of angles, not the

    diagonalization =  'cg'

don't use this option unless you have a good reason to

I have difficulties on how to specify the magnetization related variables. Why these variables must be specified?

because if you don't constrain the magnetization and don't break the symmetry, you don't get any magnetization;
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

The after error report is: Error in routine card_kpoints (1):error while reading automatic k points.

you made something else from what you describe: there is nothing wrong in card k_points.

Paolo

I am afraid that this will be a dead cycle. So I am here to seeking some suggestions, sincerely.

Kan Zhang

from Sun Yat-sen University,China

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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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本邮件及其附件含有发送给特定个人和用于特定目的的信息。如果您不是预期的收件人，请立即删除本邮件并通知发件人。严禁任何非预期的收件人使用、传播、分发或复制本邮件或其附件。
This email and its attachments may contain confidential information intended for a specific individual and purpose. If you are not the intended recipient, you should delete this email and notify the sender immediately. Any use, dissemination, distribution, or copying of this email or its attachments by persons other than the intended recipient(s), is strictly prohibited.

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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

--

Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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