Dear Gabriele Sclauzero,<br> Thanks for your reply,<br> the electric polarization calculation for noncolinear magnetism is not available for espresso-4.0.4 version, which can be found from the code 'bp_c_phase.f90'.<br>
For this calculation , the nelec bands(in my calculation,87 bands) should be dealt with.<br>I found the 'nscf' calculation is finished, and next step to calculate electric polarization with berry phase method is not implemented,<br>
i.e.the running process stop at the code 'bp_c_phase.f90' .<br>In bp_c_phase.f90, the nspin=1 and nspin=2 cases is supported, there is not noncolin=.true. case.<br>how to modify the bp_c_phase.f90 to include the noncolin=.true. case for electric polarization calculation?<br>
your suggestion and comment are expected.<br><br>Bests<br><br>Xun-Wang<br><br><div class="gmail_quote">2009/3/27 Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im"><br>
Xun-Wang Yan wrote:<br>
> &system<br>
> ibrav=14,<br>
> celldm(1)=9.73748132, celldm(2)=1.155067564,celldm(3)=1.000000,<br>
> celldm(4)=-0.144291712,celldm(5)=-0.500000,celldm(6)=0.288583423,<br>
> nat=12, ntyp=5,<br>
> ecutwfc=30, ecutrho=300,<br>
> report=10,<br>
> occupations='fixed',degauss=0.00,<br>
> noncolin=.true.<br>
> starting_magnetization(2)=0.5<br>
> angle1(2)=90.0<br>
> angle2(2)=0.0<br>
> starting_magnetization(3)=0.5<br>
> angle1(3)=90.0<br>
> angle2(3)=120.0<br>
> starting_magnetization(4)=0.5<br>
> angle1(4)=90.0<br>
> angle2(4)=-120.0<br>
> nbnd=87<br>
<br>
<br>
<br>
</div><div class="im">> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> task # 3<br>
> from c_phase : error # 1<br>
> Polarization only for insulators and no empty bands<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> I look over 'bp_c_phase.f90' , and find that electrical polarization<br>
> calculation is applicable for nspin=1 and nspin=2.<br>
<br>
</div>I don't know if this calculation is available for noncolinear calculation, but if you pay<br>
attention to the error message, what it says is different. You need to deal with an<br>
insulator (and you are) and you must compute only nelec bands, i.e. NOT adding extra bands<br>
through the nbnd keyword, as you're doing.<br>
Retry after removing the nbnd line.<br>
<br>
GS<br>
<div class="im"><br>
<br>
> I want to know to how to modify the bp_c_phase.f90 to implement the<br>
> electrical polarization calculation for non-collinear magnetism.<br>
> Any comments are welcome , many thanks in advance.<br>
><br>
> regards,<br>
> Xun-wang Yan<br>
> ========================================<br>
> Institute of Theoretical Physics, CAS<br>
> Address: No.55, Zhong-Guan-Cun East Road<br>
> Beijing, China<br>
> Email: <a href="mailto:xwyan@itp.ac.cn">xwyan@itp.ac.cn</a><br>
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o ------------------------------------------------ o<br>
| Gabriele Sclauzero, PhD Student |<br>
| c/o: SISSA & CNR-INFM Democritos, |<br>
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