[Wien] (no subject)

[Dr. K. C. Bhamu]

Dear Wien2k Users

I am trying to do minimization. I ran the scf with -fc 1 and resultant
forces are less than 5 i.e. these are:

GGA.scfm::FOR001:   1.ATOM       0.000201       0.000000
0.000000       0.000000 total forces
GGA.scfm::FOR002:   2.ATOM       0.000000       0.000000
0.000000       0.000000 total forces
GGA.scfm::FOR003:   3.ATOM       3.801732       0.000041
0.000070       3.801732 total forces

Now, can I proceed for next step (mini)? or compute properties without
optimization?

Somewhere I read that if forces are less than 2*rmt then you do not
required optimization. Is this relation is for particular rmt i.e. for atom
3 it is 1.81 then 2*1.81=3.62.


However, I will proceed for optimization to know how I can optimize this
structure.

Sincerely

Dr.K.C.Bhamu
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