<div>Dear Somesh Kr. Bhattacharya,</div>
<div> </div>
<div>thank you for you help.</div>
<div>with your help I could extract the trajectories.</div>
<div>thank you so much.</div>
<div> </div>
<div>best,</div>
<div> </div>
<div>vega<br><br></div>
<div class="gmail_quote">On Sat, Nov 21, 2009 at 1:48 PM, Somesh Kumar Bhattacharya <span dir="ltr"><<a href="mailto:somesh.kb@gmail.com">somesh.kb@gmail.com</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">Hi Vega,<br><br>One has to provide the number of frames in the input file. <br>Please use : <br><br>nframes = <br>
<br>If you don't provide this, then by default it is 1. <br><br>Also specify the atomic species. Kindly take a look at the INPUT_CPPP for details. <br><br>Cheers,<br><br>Somesh
<div>
<div></div>
<div class="h5"><br><br><br>
<div class="gmail_quote">On Sat, Nov 21, 2009 at 4:41 AM, vega lew <span dir="ltr"><<a href="mailto:quantumdft@gmail.com" target="_blank">quantumdft@gmail.com</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT: rgb(204,204,204) 1px solid; MARGIN: 0pt 0pt 0pt 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">
<div>Dear sir,</div>
<div> </div>
<div>I got another question about cppp.x.</div>
<div> </div>
<div>when I want extract the trajectory from the cp.x, I find there is something wrong.</div>
<div> </div>
<div>here is my input file of cppp.inp,</div>
<div>prefix = 'cp_molecular' ,<br>fileout = cppp.out<br>outdir = '/disk5/nanjing/vega/cpmd/150/'<br>ndr = 50,<br>ldynamics = .true.,<br> <br>when I use "ldynamics = .true.," to the input, the error was warning like this.</div>
<div>"Error: dynamics requested, but only one frame"</div>
<div> </div>
<div>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?<br>
<br>thank you for your attention.</div>
<div> </div>
<div>best wishes,</div>
<div> </div><font color="#888888">
<div>vega</div></font>
<div>
<div></div>
<div>
<div class="gmail_quote">On Sat, Nov 21, 2009 at 1:57 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT: rgb(204,204,204) 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote"><br>On Nov 20, 2009, at 15:28 , vega lew wrote:<br><br>> Sorry for my careless<br><br>but not useless: the code should issue a more meaningful<br>
error message in this case<br><br>P.<br>---<br><font color="#888888">Paolo Giannozzi, Dept of Physics, University of Udine<br>via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br></font>
<div>
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<div>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>Graduate student<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>Email: <a href="mailto:vegalew@gmail.com" target="_blank">vegalew@gmail.com</a><br>
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China <br>****************************************************************************************************************** <br></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br></div></div>Somesh Kr. Bhattacharya<br>Post Doctoral Fellow<br>Room No. 263,<br>Leonardo Building,<br>The Abdus Salam International Centre for Theoretical Physics<br>Strada Costiera, 11<br>
I-34014 Trieste<br>Italy<br>Phone: +39-040-2240399<br><a href="http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/" target="_blank">http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/</a><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>Graduate student<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>
College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China <br>****************************************************************************************************************** <br>