[Wien] Molecular dynamics using Wien2k

[Guo-ping Zhang]

Dear Gavin, Laurence and Peter,

Thank you very much for your helpful comments!

I will keep my goal as moderate as possible. 
For my problem, I have to include SOC. I just found a way to compute the 
force using wien with SOC (it seems Gerhard is also interested in this), 
though it takes time and nothing is perfect. All I need is to alter 
Laurence's structure writing routine, so the code runs with a new 
configuration.

I have one more question about the symmetry initialization, if I may.

If my system has an inversion symmetry, should I start with a super cell 
with a symmetric displacement of some atoms to initialize the calculation 
(init_lapw)? If so, I worry whether the symmetry step would restrict to 
some symmetry operations but miss some others.

Any suggestions are greatly appreciated.

Thanks a lot in advance!

Guoping