[Pw_forum] electrical polarization calculations for non-collinear magnetism

[Gabriele Sclauzero]

Xun-Wang Yan wrote:
> &system
>    ibrav=14,
>    celldm(1)=9.73748132, celldm(2)=1.155067564,celldm(3)=1.000000,
>    celldm(4)=-0.144291712,celldm(5)=-0.500000,celldm(6)=0.288583423,
>    nat=12, ntyp=5,
>    ecutwfc=30, ecutrho=300,
>    report=10,
>    occupations='fixed',degauss=0.00,
>    noncolin=.true.
>    starting_magnetization(2)=0.5
>    angle1(2)=90.0
>    angle2(2)=0.0
>    starting_magnetization(3)=0.5
>    angle1(3)=90.0
>    angle2(3)=120.0
>    starting_magnetization(4)=0.5
>    angle1(4)=90.0
>    angle2(4)=-120.0
>    nbnd=87



> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         3
>      from c_phase : error #         1
>      Polarization only for insulators and no empty bands
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> I look over 'bp_c_phase.f90' , and find that electrical polarization 
> calculation is applicable for nspin=1 and nspin=2.

I don't know if this calculation is available for noncolinear calculation, but if you pay 
attention to the error message, what it says is different. You need to deal with an 
insulator (and you are) and you must compute only nelec bands, i.e. NOT adding extra bands 
through the nbnd keyword, as you're doing.
Retry after removing the nbnd line.

GS


> I want to know to how to modify the bp_c_phase.f90 to implement the 
> electrical polarization calculation for non-collinear magnetism.
> Any comments are welcome , many thanks in advance.
> 
> regards,
> Xun-wang Yan
> ========================================
> Institute of Theoretical Physics, CAS
> Address: No.55, Zhong-Guan-Cun East Road
> Beijing, China
> Email: xwyan at itp.ac.cn 
> <http://sun.itp.ac.cn/src/compose.php?send_to=fjma%40itp.ac.cn>
>           yanxunwang2008 at gmail.com <mailto:yanxunwang2008 at gmail.com>
> ===================
> 
> 
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