[Wien] Confusion about monoclinic lattice

[shamik chakrabarti]

Dear Wien2k users,

I want to simulate the properties of a
structure which is attached herewith. It has a monoclinic lattice & I have
tried to change Beta to Gamma, b to c & y to z. However, this shifting
changes the structure totally & exhibits a different XRD pattern than
experimental XRD. I want to make these changes as I want to run  *4D
optimization* after volume optimization.

Looking forward to hearing from you.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


Li3Co2SbO6_Volf_expt.cif
Description: Binary data
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[Wien] No inversion symmetry in magnetic case?

[Ruoshi Jiang]

Dear Sir,

We can add the time inversion symmetry to generate the kgen when we don’t have 
the inversion symmetry.

I know it’s same when non-magnetic case.

But in magnetic case, the time inversion symmetry will flip the spin direction, 
which is not same as the inversion symmetry. 

Can we do it the same way?

In the userguide, it said the magnetic + soc is not available, what about the 
pure magnetic case?

Kind Regards
Rossie

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