[Pw_forum] minimization in CP molecular dynamics

[Mansoureh Pashangpour]

Dear Sir/Madam
I am learning CP molecular dynamics with QE.
I built one of pseudopotentials that I need for my system with ld1.x.
Its energys are near all electron.I think it's correct.and then I started CP
with relaxed cell.but durning minmization for Cp I found high stress and
pressure.
what is its fault?and how can I correct it?
here is end of its output

 Total stress (GPa)
     -506.53802028         0.05576883        -0.10526666
        0.05576883      -506.41419672        -0.28220620
       -0.10526666        -0.28220622      -542.53815723


 pressure      :     -472.77946    -472.77946 (Gpa)

 temperature   :      127.39515     127.39515 (K )

Forces acting on atoms (au) ~1.0E-03

and also I have got another question :why total energy with scf run and CP
run are different?

I look forward to hearing from you as soon as possible.
Thanks
bye
Mansoureh
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080710/d84ee8eb/attachment.html>