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

[Paolo Giannozzi]

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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