[Pw_forum] a question about cppp.x

[Somesh Kumar Bhattacharya]

Hi Vega,

One has to provide the number of frames in  the input file.
Please use  :

nframes =

If you don't provide this, then by default it is 1.

Also specify the atomic species. Kindly take a look at the INPUT_CPPP for
details.

Cheers,

Somesh


On Sat, Nov 21, 2009 at 4:41 AM, vega lew <quantumdft at gmail.com> wrote:

> 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
> this.
> "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,
>
> vega
> 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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>
>
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>


-- 
Somesh Kr. Bhattacharya
Post Doctoral Fellow
Room No. 263,
Leonardo Building,
The Abdus Salam International Centre for Theoretical Physics
Strada Costiera, 11
I-34014 Trieste
Italy
Phone: +39-040-2240399
http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/
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