Dear Gabriele,<br> Thank you very much for your reply.<br>I want to investigate the electronic and magnetic properties of CuCrO2 , its ground state is non-collinear anti-ferromagnetic ordering.<br>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.<br>
<br> In the whole energy scale the column pdosup(E) and pdosdw(E) are just the same.<br> Maybe the process I calculated the DOS is wrong. 1 'scf' calculation -->2 dos calculation with projwfc.x.<br>In example08 the process is 'scf'-->'nscf'-->dos calculation with 'dos.x'--->projected dos calculation with projwfc.x.<br>
I will recalculate DOS according to the steps in example08<br>In addition I will plot the non collinear magnetization with pp.x according to your suggetion.<br> thanks you again<br><br>Regards<br><br>Xun-Wang Yan<br><br>
<div class="gmail_quote">2009/3/5 Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="im"><br>
Xun-Wang Yan wrote:<br>
> Dear pwscf users,<br>
> I have calculated the density of states for the noncolinear magnetic<br>
> CuCrO2, the angle between spin directions of two Cr atoms is 120 degrees.<br>
<br>
</div>How do you know this? How many Cr atoms do you have per unit cell?<br>
<div class="im"><br>
> the magnetic moment is about 3 Bohr magnetons per Cr atom, I think<br>
> the pdosup(E) is different from the pdosdw(E),<br>
<br>
</div>I think you should be right, if you have a net magnetization along z it would split bands<br>
into up and down.<br>
<div class="im"><br>
<br>
> but the 'pdosup(E)' and<br>
> 'pdosdw(E)' are just the same in output file--<br>
> 120-AFM-12at-tricli.pdos_atm#6(Cr3)_wfc#2(d).<br>
<br>
</div>Are these energies here below next to the Fermi energy? Maybe states very low in energy<br>
are not affected much by the magnetization (although if you really get 3 bohr/atom I guess<br>
they should).<br>
<div><div></div><div class="h5"><br>
><br>
> # E(eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E)<br>
> pdosdw(E) pdosup(E)<br>
> -11.138 0.134E-07 0.134E-07 0.336E-08 0.336E-08 0.787E-16<br>
> 0.787E-16 0.739E-16 ...<br>
> -11.128 0.105E-04 0.105E-04 0.263E-05 0.263E-05 0.618E-13<br>
> 0.618E-13 0.580E-13 ...<br>
> -11.118 0.138E-03 0.138E-03 0.345E-04 0.345E-04 0.232E-11<br>
> 0.232E-11 0.105E-11 ...<br>
> -11.108 0.247E-03 0.247E-03 0.618E-04 0.618E-04 0.585E-08<br>
> 0.585E-08 0.138E-08<br>
> -11.098 0.654E-03 0.654E-03 0.165E-03 0.165E-03 0.405E-06<br>
> 0.405E-06 0.149E-06<br>
> -11.088 0.116E-02 0.116E-02 0.285E-03 0.285E-03 0.648E-06<br>
> 0.648E-06 0.555E-06<br>
> -11.078 0.804E-03 0.804E-03 0.209E-03 0.209E-03 0.385E-06<br>
> 0.385E-06 0.254E-06<br>
> -11.068 0.523E-03 0.523E-03 0.128E-03 0.128E-03 0.653E-06<br>
> 0.653E-06 0.765E-06<br>
> -11.058 0.648E-03 0.648E-03 0.152E-03 0.152E-03 0.115E-05<br>
> 0.115E-05 0.126E-05<br>
> -11.048 0.174E-02 0.174E-02 0.450E-03 0.450E-03 0.676E-05<br>
> 0.676E-05 0.304E-05<br>
> -11.038 0.122E-02 0.122E-02 0.302E-03 0.302E-03 0.373E-05<br>
> 0.373E-05 0.173E-05<br>
><br>
> my questions :<br>
> What do pdosup and pdosdw mean in DOS output file for<br>
> noncolinear magnetic ordjering? the 'up' means Sz=1/2 ? but the spin<br>
> direction is vertical to z axes in my unit cell.<br>
<br>
</div></div>The projwfc.x program projects onto atomic orbitals which in this case (non-colinear, non<br>
spin-orbit) are eigenstates of S_z (and of L^2 and L_z, in the atom).<br>
<div class="im"><br>
> how to deal with the DOS of noncolinear magnetic structure in<br>
> version espresso-4.0.1?<br>
<br>
</div>Please try to plot the non collinear magnetization with pp.x (plot_num=13), in order to<br>
verify that there is a local magnetization on the atom.<br>
<br>
GS<br>
<div class="im"><br>
><br>
> Any comments are welcome , many thanks in advance.<br>
><br>
> Bests<br>
><br>
> Xun-wang Yan<br>
> ========================================<br>
> Institute of Theoretical Physics, CAS<br>
> Address: No.55, Zhong-Guan-Cun East Road<br>
> Beijing, China<br>
> Email: <a href="mailto:xwyan@itp.ac.cn">xwyan@itp.ac.cn</a><br>
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> <a href="mailto:yanxunwang2008@gmail.com">yanxunwang2008@gmail.com</a> <mailto:<a href="mailto:yanxunwang2008@gmail.com">yanxunwang2008@gmail.com</a>><br>
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| Gabriele Sclauzero, PhD Student |<br>
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