[Wien] :WARNING you might have inconsistent Forces/Energies

[Ravindran Ponniah]

Dear All,

I have made additional calculations now and found that more than 10% of 
the cases I have problem to relax atom positions using PORT option. This 
can not be changed by various computational parameters I have tried (see 
my previous email). If one change from PORT to NEW1 for the troubled cases 
one can able to optimize atom positions with wien2k.

It appears that PORT is not an efficient scheme to optimize atom positions 
for complex systems. But, I don't know howmuch one can gain 
computationally by using PORT instead of  NEWT or NEW1.

Best regards
Ravi