[Pw_forum] DOS calculation for non collinear magnetic ordering

Thu Mar 5 12:24:04 CET 2009

Dear Gabriele,
       Thank you very much for your reply.
I want to investigate the electronic and magnetic properties of  CuCrO2 ,
its ground state is non-collinear  anti-ferromagnetic ordering.
CuCrO2 is delafossite compound with R-3m symmetry, and its structure is
stacked by Cu-O-Cr-O-Cu layers one by one. [PRL101 ,067204 Fig1] . In my
calculation , unit cell is formed by 12 atoms ,i.e. 3 formula cells. so 3 Cr
atoms is in a unit cell.

     In the whole energy scale the column pdosup(E) and pdosdw(E) are just
the same.
 Maybe  the process I calculated the DOS is wrong. 1 'scf' calculation -->2
dos calculation with projwfc.x.
In example08 the process is 'scf'-->'nscf'-->dos calculation with
'dos.x'--->projected dos calculation with projwfc.x.
I will recalculate DOS according to the steps in example08
In addition I will   plot the non collinear magnetization with pp.x
according to your suggetion.
 thanks you again

Regards

Xun-Wang Yan

2009/3/5 Gabriele Sclauzero <sclauzer at sissa.it>

>
> Xun-Wang Yan wrote:
> > Dear pwscf users,
> >     I have calculated the density of states for the noncolinear magnetic
> > CuCrO2,  the angle between  spin directions of two Cr atoms is 120
> degrees.
>
> How do you know this? How many Cr atoms do you have per unit cell?
>
> >     the magnetic moment is about 3 Bohr magnetons per Cr atom, I think
> > the pdosup(E) is different from the pdosdw(E),
>
> I think you should be right, if you have a net magnetization along z it
> would split bands
> into up and down.
>
>
> > but the 'pdosup(E)'  and
> > 'pdosdw(E)'  are  just the same  in  output file--
> >  120-AFM-12at-tricli.pdos_atm#6(Cr3)_wfc#2(d).
>
> Are these energies here below next to the Fermi energy? Maybe states very
> low in energy
> are not affected much by the magnetization (although if you really get 3
> bohr/atom I guess
> they should).
>
> >
> >   # E(eV)  ldosup(E)  ldosdw(E) pdosup(E)  pdosdw(E)  pdosup(E)
> > pdosdw(E)  pdosup(E)
> > -11.138  0.134E-07  0.134E-07  0.336E-08  0.336E-08  0.787E-16
> > 0.787E-16  0.739E-16  ...
> > -11.128  0.105E-04  0.105E-04  0.263E-05  0.263E-05  0.618E-13
> > 0.618E-13  0.580E-13  ...
> > -11.118  0.138E-03  0.138E-03  0.345E-04  0.345E-04  0.232E-11
> > 0.232E-11  0.105E-11  ...
> > -11.108  0.247E-03  0.247E-03  0.618E-04  0.618E-04  0.585E-08
> > 0.585E-08  0.138E-08
> > -11.098  0.654E-03  0.654E-03  0.165E-03  0.165E-03  0.405E-06
> > 0.405E-06  0.149E-06
> > -11.088  0.116E-02  0.116E-02  0.285E-03  0.285E-03  0.648E-06
> > 0.648E-06  0.555E-06
> > -11.078  0.804E-03  0.804E-03  0.209E-03  0.209E-03  0.385E-06
> > 0.385E-06  0.254E-06
> > -11.068  0.523E-03  0.523E-03  0.128E-03  0.128E-03  0.653E-06
> > 0.653E-06  0.765E-06
> > -11.058  0.648E-03  0.648E-03  0.152E-03  0.152E-03  0.115E-05
> > 0.115E-05  0.126E-05
> > -11.048  0.174E-02  0.174E-02  0.450E-03  0.450E-03  0.676E-05
> > 0.676E-05  0.304E-05
> > -11.038  0.122E-02  0.122E-02  0.302E-03  0.302E-03  0.373E-05
> > 0.373E-05  0.173E-05
> >
> > my questions :
> >          What do pdosup and pdosdw  mean  in  DOS output file for
> > noncolinear magnetic ordjering? the 'up' means Sz=1/2 ?  but the spin
> > direction is vertical to  z  axes in my unit cell.
>
> The projwfc.x program projects onto atomic orbitals which in this case
> (non-colinear, non
> spin-orbit) are eigenstates of S_z (and of L^2 and L_z, in the atom).
>
> >           how to deal with the DOS of noncolinear magnetic structure in
> > version espresso-4.0.1?
>
> Please try to plot the non collinear magnetization with pp.x (plot_num=13),
> in order to
> verify that there is a local magnetization on the atom.
>
> GS
>
> >
> > Any comments are welcome , many thanks in advance.
> >
> > Bests
> >
> > 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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> >
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> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
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