[Pw_forum] minimization in CP molecular dynamics
Mansoureh Pashangpour
mansourehp at gmail.com
Thu Jul 10 07:33:24 CEST 2008
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
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