[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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