Dear pwscf users,<br><br>I want to calculate the electrical polarizaiton for CuCrO2 with non-collinear antiferromagnetic ground state.After a 'scf' calculation, I run 'nscf' calculation. the input file is following,<br>
-------------<br>&control<br>   calculation = 'nscf'<br>   prefix='120-AFM-12at-tricli',<br>   pseudo_dir ='/home/xwyan/Pseudo/'<br>   outdir='/home/xwyan/tmp-120-0/'<br>   lberry=.true.<br>
   gdir=3<br>   nppstr=8<br>/<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>&electrons<br>   electron_maxstep=300<br>   mixing_beta = 0.3<br>   conv_thr =  1.0d-10<br>
/<br>&electrons<br>   electron_maxstep=300<br>   mixing_beta = 0.3<br>   conv_thr =  1.0d-10<br>/<br>ATOMIC_SPECIES<br>Cu   63.55  Cu.pz-d-rrkjus.UPF<br>Cr1  52.00  Cr.pz-rrkjus-5-1.UPF<br>Cr2  52.00  Cr.pz-rrkjus-5-1.UPF<br>
Cr3  52.00  Cr.pz-rrkjus-5-1.UPF<br>O    16.00  O.pz-rrkjus.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Cu       0.000000000   0.000000000  -0.000000127<br>Cu       2.576425576   0.000000000   1.487499959<br>Cu       0.000000000   0.000000000   2.975000091<br>
Cr1      0.858807500   2.849329739   1.497499627<br>Cr2      3.435229613   2.849329739   0.009999479<br>Cr3      3.435229613   2.849329739   2.985001062<br>O        2.576426737   1.824279229   1.487500064<br>O        1.717608630   3.874380147  -0.000000400<br>
O        4.294034914   3.874380249   1.487500064<br>O        5.152850596   1.824279331  -0.000000400<br>O        1.717611367   3.874380065   2.975000291<br>O        0.000003312   1.824279413   2.975000291<br>K_POINTS {automatic}<br>
1 1 8 0 0 <br>-----------------<br><br>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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 calculation is applicable for nspin=1 and nspin=2.<br>I want to know to how to modify the bp_c_phase.f90 to implement the electrical polarization calculation for non-collinear magnetism.<br>

Any comments are welcome , many thanks in advance.<br><br>
regards,<font color="#888888"><br><span class="il">Xun</span>-<span class="il">wang</span> Yan<br>
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   Institute of Theoretical Physics, CAS<br>
Address: No.55, Zhong-Guan-Cun East Road<br>
         Beijing, China<br>
Email: <a href="http://sun.itp.ac.cn/src/compose.php?send_to=fjma%40itp.ac.cn" target="_blank">xwyan@itp.ac.cn</a><br>          <a href="mailto:yanxunwang2008@gmail.com" target="_blank">yanxunwang2008@gmail.com</a><br>
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