No subject

Molecular Dynamics', while the 'md' calculation in pw.x performs
born-oppenheimer MD. Paolo just told us that the born-oppenheimer MD only
perform MD at ground state. Does CPMD or cp.x perform the MD calculation at
ground state or exited state?


thank you very much for you time

best,

vega


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Vega Lew ( weijia liu)
PH.D Candidate in Chemical Engineering
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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Dear friends,<br><br>Thank you for you=A0 time for reading and answering my=
 questions.<br><br>I realized that the ensemble is much more important than=
 one snap of the whole run, resembling the classical MD to some extent.<br>
<br>I used to ask &quot;if I could achieve the same final geometry for same=
 systems (the
coordinates of atoms, temparature, box dimensions and K-ponits etc. are
exactly the same) by this two methods.&quot;<br><br>I didn&#39;t mean the s=
ame coordinates of the final systems. I wonder if the different methods wit=
h same input coordinates will give us the same conclusion. For example, By =
relax calculation by pw.x water disociative adsorption is extremely favorab=
le at certain metal surface with a minute barrier of ~0.20 eV given by NEB =
method. But before the calculation we didn&#39;t know this. Suppose we know=
 nothing about it before the ab initio MD calcualtions. We only take ab ini=
tio MD, and we put a integrated water molecule at certain site on the surfa=
ce. and then we perform MD calculations of different method, such as CPMD, =
cp.x, pw.x(calcualtion=3D&#39;md&#39;). I wonder whether the dissociative s=
tate could be acheived on the surface at very low temparature (such as 100K=
 or below) via all the MD calculations mentioned above?<br>
<br>From your answers, I see cp.x and CPMD of IBM CORP. is using &#39;Car-P=
arrinello Molecular Dynamics&#39;, while the &#39;md&#39; calculation in pw=
.x performs born-oppenheimer MD. Paolo just told us that the born-oppenheim=
er MD only perform MD at ground state. Does CPMD or cp.x perform the MD cal=
culation at ground state or exited state? <br>
<br><br clear=3D"all">thank you very much for you time <br><br>best, <br><b=
r>vega<br><br><br>-- <br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br>Vega Lew ( weijia liu)<=
br>PH.D Candidate in Chemical Engineering<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>
College of Chemistry and Chemical Engineering<br>Nanjing University of Tech=
nology, 210009, Nanjing, Jiangsu, China<br>********************************=
***************************************************************************=
*******<br>

Email: <a href=3D"mailto:vegalew at gmail.com" target=3D"_blank">vegalew at gmail=
.com</a><br>Office: Room A705, Technical Innovation Building, Xinmofan Road=
 5#, Nanjing, Jiangsu, China =A0<br>***************************************=
***************************************************************************=
 <br>



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