[Pw_forum] electrical polarization calculations for non-collinear magnetism

[Xun-Wang Yan]

Dear pwscf users,

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,
-------------
&control
   calculation = 'nscf'
   prefix='120-AFM-12at-tricli',
   pseudo_dir ='/home/xwyan/Pseudo/'
   outdir='/home/xwyan/tmp-120-0/'
   lberry=.true.
   gdir=3
   nppstr=8
/
&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
/
&electrons
   electron_maxstep=300
   mixing_beta = 0.3
   conv_thr =  1.0d-10
/
&electrons
   electron_maxstep=300
   mixing_beta = 0.3
   conv_thr =  1.0d-10
/
ATOMIC_SPECIES
Cu   63.55  Cu.pz-d-rrkjus.UPF
Cr1  52.00  Cr.pz-rrkjus-5-1.UPF
Cr2  52.00  Cr.pz-rrkjus-5-1.UPF
Cr3  52.00  Cr.pz-rrkjus-5-1.UPF
O    16.00  O.pz-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Cu       0.000000000   0.000000000  -0.000000127
Cu       2.576425576   0.000000000   1.487499959
Cu       0.000000000   0.000000000   2.975000091
Cr1      0.858807500   2.849329739   1.497499627
Cr2      3.435229613   2.849329739   0.009999479
Cr3      3.435229613   2.849329739   2.985001062
O        2.576426737   1.824279229   1.487500064
O        1.717608630   3.874380147  -0.000000400
O        4.294034914   3.874380249   1.487500064
O        5.152850596   1.824279331  -0.000000400
O        1.717611367   3.874380065   2.975000291
O        0.000003312   1.824279413   2.975000291
K_POINTS {automatic}
1 1 8 0 0
-----------------


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     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 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
===================
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