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

[zhangkan3 at mail.sysu.edu.cn]

Thank you Paolo, these suggestions are very useful.

I have revised the input file (I am intend to execute a GW calculation by following wannier90 guide example 23, herein, setting diagonalization =  'cg' and the selection of pseudopotential are following here), while I still have some questions here.

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?

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

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?
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,
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