[Wien] rare earth + Mo system

[tripurari sinha]

Dear Prof. Blaha,

I have tried to run the scf cycle for spin-polarized case of a double perovskite oxides contains rare earth and Mo5+ (Molybdenum) in B-site using Wien 10. 

The convergence criteria are: energy convergence 0.0001 Ry and charge 0.001 e. 

After running 40 cycles the results shows that energy is not converged in scf. 

But if I run the similar system with same crystal structure without spin-polarization scf cycle is converged. 

Also previously I run the same system in wien05 with spin-polarization and it successfully converged.

What is wrong when I am using  wien 10.

Similar problem arises if I replaced Mo5+ by Ru5+ i.e., for magnetic materials. 

But if Mo is replaced by Nb5+ or Ta5+ (non-magnetic)  it works  nicely. 

I am waiting for your reply. Thanking you,

With regards
T. P. Sinha


From: Prof. T. P. Sinha
Department of Physics
Bose Institute
93/1, Acharya Prafulla Chandra Road
Kolkata - 700009, India
Cell No. 09830159422 
   



 
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