Thank you Prof Marzari and dear Antonio, your answers are very helpful !
many thanks
Jin
2013/4/15 Antonio Tilocca
>
> >
> > Hi All
> >
> > I am a new user of cp module and I have some questions about running a
> CPMD
> > simulation and using cppp.x.
> >
> > 1. I tried to run a CPMD job with
>
> Hi All
>
> I am a new user of cp module and I have some questions about running a CPMD
> simulation and using cppp.x.
>
> 1. I tried to run a CPMD job with 33 water molecules in a 1*1*1 nm3 box.
> After minimizing the electrons and ions to their ground states, I started
> 'verlet' dynamics as
On 13/04/2013 11:45, Jin Qu wrote:
> Hi All
>
> I am a new user of cp module and I have some questions about running a
> CPMD simulation and using cppp.x.
>
> 1. I tried to run a CPMD job with 33 water molecules in a 1*1*1 nm3 box.
> After minimizing the electrons and ions to their ground states, I
Hi All
I am a new user of cp module and I have some questions about running a CPMD
simulation and using cppp.x.
1. I tried to run a CPMD job with 33 water molecules in a 1*1*1 nm3 box.
After minimizing the electrons and ions to their ground states, I started
'verlet' dynamics as mentioned in QE u
