[Wien] ion relaxation for PrBa2Cu3O7 system

[vahid ghanbarian]

Dear wien_2k users

I want to do ion relaxation for PrBa2Cu3O7 system. I used NEWT methods and
this command: min -j'run_lapw –I –i 99 –fc 1'.

In case_n.scf (n=1,2,3,…) the forces have very large fluctuation in final
iteration. For example the forces of 4.ATOM in case_3.scf are :

Iteration: 12 13 14

FOR004: 33.467 33.079 3.214

(14 is the final iteration)

I have one important question .When –fc 1 was used, why after a large
fluctuation of forces in final iteration of scf n (n=1,2,3,…) (about 30
mRy/au >>1)the program converged (and went to n+1 step)?

Thanks

Vahid Ghanbarian.

University of Tehran. IRAN.
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