[Pw_forum] Non collinear calculation

Niharika Joshi joshiniharika20 at yahoo.in
Fri Jul 20 10:17:00 CEST 2012


Hello,
I am trying out a non collinear calculation. 

    noncolin = .true.
     angle1(1)= 45.0
     angle2(1)= 43.5
     angle1(2)= 46.5
     angle2(2)= 44.0
   Upto atom number 7, atoms are  of type 1 (Ni) and atom number 8 and 9 are of type 2 (C).

Section from the output file:

=============================================================================
     atom number    7 relative position :    0.5577  -0.1494   4.0103
     charge :     8.122736
     magnetization :          4.136899    3.925771    5.703123
     magnetization/charge:    0.509299    0.483306    0.702118
     polar coord.: r, theta, phi [deg] :     8.065434   45.000000   43.500000

 ==============================================================================

 ==============================================================================
     atom number    8 relative position :    0.5578  -0.1495   4.8532
     charge :     1.622393
     magnetization :          0.008759    0.008312    0.012075
     magnetization/charge:    0.005399    0.005123    0.007443
     polar coord.: r, theta, phi [deg] :     0.017077   45.000000   43.500000

 ==============================================================================

 ==============================================================================
     atom number    9 relative position :    0.0000   0.0000   4.8520
     charge :     1.618065
     magnetization :          0.006774    0.006428    0.009339
     magnetization/charge:    0.004187    0.003973    0.005772
     polar coord.: r, theta, phi [deg] :     0.013207   45.000000   43.500000

 ==============================================================================
 
Why  then it is taking same values of angle1 and angle2 for both Ni and C atoms?

Thanking in advance.
  

-Niharika Joshi
(Project student, IISER, Pune, India)
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