<DIV>Dear all,</DIV>

<DIV>In vega's email below, he talk about the <SPAN>variable t(time). How should I put this variable into the equation or algorithm of NEB?</SPAN></DIV>

<DIV><SPAN>and how should I calculate the image changing with time?</SPAN><BR><BR>Thank you for guidance.</DIV>

<DIV>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; charlary</DIV>

<DIV></DIV><BR><PRE>Nicola&nbsp;Marzari"&nbsp;&lt;marzari@MIT.EDU&gt;&nbsp;

&gt;vega&nbsp;lew&nbsp;wrote:

&gt;&gt;&nbsp;Dear&nbsp;all,

&gt;&gt;

&gt;&gt;&nbsp;I&nbsp;used&nbsp;to&nbsp;perform&nbsp;NEB&nbsp;calculations&nbsp;to&nbsp;estimate&nbsp;the&nbsp;energy&nbsp;barrier&nbsp;for&nbsp;

&gt;&gt;&nbsp;certain&nbsp;chemical&nbsp;reaction.

&gt;&gt;&nbsp;The&nbsp;calculated&nbsp;activation&nbsp;barrier&nbsp;is&nbsp;about&nbsp;0.2&nbsp;eV.&nbsp;I&nbsp;want&nbsp;the&nbsp;see&nbsp;the&nbsp;

&gt;&gt;&nbsp;reaction&nbsp;process&nbsp;during&nbsp;some&nbsp;pico-second&nbsp;of&nbsp;CP&nbsp;calculations.

&gt;&gt;&nbsp;Do&nbsp;you&nbsp;think&nbsp;the&nbsp;reaction&nbsp;could&nbsp;happen&nbsp;in&nbsp;such&nbsp;a&nbsp;short&nbsp;time?&nbsp;&nbsp;and&nbsp;what&nbsp;

&gt;&gt;&nbsp;temperature&nbsp;is&nbsp;suitable&nbsp;for&nbsp;jumping&nbsp;over&nbsp;the&nbsp;saddle&nbsp;point?

&gt;&gt;

&gt;&gt;&nbsp;thank&nbsp;you&nbsp;for&nbsp;reading

&gt;&gt;

&gt;&gt;&nbsp;best&nbsp;wishes,

&gt;&gt;

&gt;&gt;&nbsp;vega

&gt;

&gt;

&gt;Hi&nbsp;Vega,

&gt;

&gt;try&nbsp;to&nbsp;work&nbsp;this&nbsp;out&nbsp;by&nbsp;yourself,&nbsp;looking&nbsp;at&nbsp;the&nbsp;arrhenius&nbsp;formula&nbsp;;&nbsp;put&nbsp;an

&gt;attempt&nbsp;rate&nbsp;comparable&nbsp;to&nbsp;say&nbsp;an&nbsp;optical&nbsp;phonon.&nbsp;But&nbsp;the&nbsp;answer&nbsp;is&nbsp;

&gt;probably&nbsp;yes,

&gt;especially&nbsp;if&nbsp;you&nbsp;are&nbsp;a&nbsp;bit&nbsp;over&nbsp;room&nbsp;temperature&nbsp;(500-600K).

&gt;

&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;nicola

&gt;

&gt;

&gt;--&nbsp;

&gt;---------------------------------------------------------------------

&gt;Prof&nbsp;Nicola&nbsp;Marzari&nbsp;&nbsp;&nbsp;Department&nbsp;of&nbsp;Materials&nbsp;Science&nbsp;and&nbsp;Engineering

&gt;13-5066&nbsp;&nbsp;&nbsp;MIT&nbsp;&nbsp;&nbsp;77&nbsp;Massachusetts&nbsp;Avenue&nbsp;&nbsp;&nbsp;Cambridge&nbsp;MA&nbsp;02139-4307&nbsp;USA

&gt;tel&nbsp;617.4522758&nbsp;fax&nbsp;2586534&nbsp;marzari@mit.edu&nbsp;http://quasiamore.mit.edu&nbsp;

&gt;

&gt;_______________________________________________

&gt;Pw_forum&nbsp;mailing&nbsp;list

&gt;Pw_forum@pwscf.org

&gt;http://www.democritos.it/mailman/listinfo/pw_forum

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