[Pw_forum] DOS calculation for non collinear magnetic ordering
Xun-Wang Yan
yanxunwang2008 at gmail.com
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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> --
>
>
> 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 |
> o ------------------------------------------------ o
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