[Pw_forum] About format in Spin Orbit calculations

[robert.guzman]

I'm blind

Total thanks!!



On 2015-04-29 17:50, Arles V. Gil Rebaza wrote:
> I was looking and found the "starting_spin_angle" variable, but I 
> didn't
> found the angle to set the direction.
> 
> 
> Are you sure..?? please read the QE manual,
> 
> angle1(i), i=1,ntyp     REAL
> The angle expressed in degrees between the initial
> magnetization and the z-axis. For noncollinear calculations
> only; index i runs over the atom types.
> 
> angle2(i), i=1,ntyp     REAL
> The angle expressed in degrees between the projection
> of the initial magnetization on x-y plane and the x-axis.
> For noncollinear calculations only.
> 
> 
> Best
> 
> Dr. Arles V. Gil Rebaza
> Instituto de Física La Plata
> La Plata - Argentina.
> 
> 
> 
> 2015-04-29 17:29 GMT-03:00 robert.guzman <guzmanar at cab.cnea.gov.ar>:
> 
> Thanks for the advice. In this case the magnetization is in the z axis.
> But how to set the initial magnetic polarization?
> I was looking and found the "starting_spin_angle" variable, but I 
> didn't
> found the angle to set the direction.
> Maybe someone did this kind of work.
> If someone have the answer please share with me.
> 
> Best regards.
> 
> R.M. Guzman A.
> Balseiro Institute.
> Argentina
> 
> 
> On 2015-04-29 15:58, Arles V. Gil Rebaza wrote:
> > Dear Robert, just read the line:
> >
> 
> > polar coord.: r, theta, phi [deg] :     0.030820
> >
> > modulus =    0.030820
> > theta      =    0.135780
> > phi         = -88.293801
> >
> > Best.
> >
> >
> > Dr. Arles V. Gil Rebaza
> > Instituto de Física La Plata
> > La Plata - Argentina.
> >
> >
> > 2015-04-29 15:24 GMT-03:00 robert.guzman <guzmanar at cab.cnea.gov.ar>:
> >
> > Dear Users and Owners.
> >
> > Recently I started to use QE to calculate system with spin polarization
> > and spin orbit coupling. My question is:
> > if starting_magnetization(i)=0.2. What is the direction of the
> > magnetization?
> > could I set the axis of the magentization in the input file?
> >
> > And in the output file I have the following sentences:
> >
> > ================================================================
> > atom number   25 relative position :    1.2829  14.3906   8.5693
> > charge :     3.017831
> > magnetization :          0.000002   -0.000073    0.030820
> > magnetization/charge:    0.000001   -0.000024    0.010213
> > polar coord.: r, theta, phi [deg] :     0.030820    0.135780
> > -88.293801
> >
> > ================================================================
> >
> > I have three values for the magnetization but I don't know what is the
> > direction of each component, maybe in this example (mx,my,mz) =
> > (0.000002 ,  -0.000073  ,  0.030820)
> >
> > Thanks for your attention.
> > Best regards.
> >
> >
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