[Pw_forum] a question about cppp.x

[vega lew]

Dear Somesh Kr. Bhattacharya,

thank you for you help.
with your help I could extract the trajectories.
thank you so much.

best,

vega

On Sat, Nov 21, 2009 at 1:48 PM, Somesh Kumar Bhattacharya <
somesh.kb at gmail.com> wrote:

> 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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>>
>
>
> --
> 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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>
>


-- 
==================================================================================
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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