[Pw_forum] DOS calculation for non collinear magnetic ordering

Xun-Wang Yan yanxunwang2008 at gmail.com
Wed Mar 4 16:42:10 CET 2009

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.
    the magnetic moment is about 3 Bohr magnetons per Cr atom, I think the
pdosup(E) is different from the pdosdw(E),  but the 'pdosup(E)'  and
'pdosdw(E)'  are  just the same  in  output file--

  # E(eV)  ldosup(E)  ldosdw(E) pdosup(E)  pdosdw(E)  pdosup(E)  pdosdw(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
-11.098  0.654E-03  0.654E-03  0.165E-03  0.165E-03  0.405E-06  0.405E-06
-11.088  0.116E-02  0.116E-02  0.285E-03  0.285E-03  0.648E-06  0.648E-06
-11.078  0.804E-03  0.804E-03  0.209E-03  0.209E-03  0.385E-06  0.385E-06
-11.068  0.523E-03  0.523E-03  0.128E-03  0.128E-03  0.653E-06  0.653E-06
-11.058  0.648E-03  0.648E-03  0.152E-03  0.152E-03  0.115E-05  0.115E-05
-11.048  0.174E-02  0.174E-02  0.450E-03  0.450E-03  0.676E-05  0.676E-05
-11.038  0.122E-02  0.122E-02  0.302E-03  0.302E-03  0.373E-05  0.373E-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.
          how to deal with the DOS of noncolinear magnetic structure in
version espresso-4.0.1?

Any comments are welcome , many thanks in advance.


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
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