[Wien] core leakage problem

[Lyudmila Dobysheva]

On 13.07.2015 14:51, Muhammad Sajjad wrote:
> I used the command run_lapw -p -I -i 60 -fc 1. DO I need to

With this command you found a self-consistent solution of a density 
functional problem with a certain accuracy - forces accuracy is equal 1.
As you can see the forces in your system are large:
:FOR001:   1.ATOM      60.004776      -0.000002      -0.000003 
60.004776 total forces
:FOR002:   2.ATOM      33.431081      -0.000003       0.000003 
33.431081 total forces

And you should make relaxation of atoms.
So, read in userguide about two ways to do this.
5.3.2 Minimization of internal parameters

Best wishes
   Lyudmila Dobysheva
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