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> > > =================== > > > > > > > > > > > > > > > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090305/87feb39a/attachment-0001.htm