[Pw_forum] a question about cppp.x

vega lew quantumdft at gmail.com
Sat Nov 21 04:41:38 CET 2009

Dear sir,

I got another question about cppp.x.

when I want extract the trajectory from the cp.x, I find there
is something wrong.

here is my input file of cppp.inp,
prefix = 'cp_molecular' ,
fileout = cppp.out
outdir = '/disk5/nanjing/vega/cpmd/150/'
ndr = 50,
ldynamics = .true.,

when I use "ldynamics = .true.," to the input, the error was warning like
"Error: dynamics requested, but only one frame"

but there is some trajectories written by cp.x. from the dynamics process of
600 steps to 800 steps. (iprint = 100,isave= default, steps before 600 is
used for reaching the GS and make random to the unfixed atoms and further
reaching the GS and several steps for verlet dynamcis both electronic and
ionic without temparature) could you tell me how to cope with this?

thank you for your attention.

best wishes,

On Sat, Nov 21, 2009 at 1:57 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> On Nov 20, 2009, at 15:28 , vega lew wrote:
> > Sorry for my careless
> but not useless: the code should issue a more meaningful
> error message in this case
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> _______________________________________________
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Vega Lew ( weijia liu)
Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
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