[Pw_forum] DOS calculation for non collinear magnetic ordering

[Gabriele Sclauzero]

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>
> ===================
> 
> 
> 
>   
> 
>  
>  
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


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