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
