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Dear all,<br>
<br>
I am calculating the bond activation process on oxide surface. There
are only one bond broken in this process. When I try to calculate
the activation barrier of this process using normal NEB calculation,
I failed in the convergence of the calculation. The task is not
converged even after hundreds of NEB steps.<br>
<br>
So I want to fix the bond length of certain bond in different images
to see how the energy changes as a function of bond length. This
might be very convenient to use internal coordinate to fix bond
length of certain bond of adsorbate on the surface. I just wondering
whether I could fix certain bond length in NEB calculation by a
simple command in PWSCF.<br>
<br>
thank you for reading.<br>
<br>
best wishes,<br>
<br>
vega<br>
<br>
<div class="moz-signature">-- <br>
<p><font color="black">
================================================<br>
Vega Lew ( weijia liu)<br>
Graduate student<br>
State Key Laboratory of Materials-oriented Chemical
Engineering<br>
Nanjing University of Technology, 210009, Nanjing, China<br>
***************************************************************<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>
Office: Room A705, Technical Innovation Building,<br>
Xinmofan Road 5#, Nanjing, China<br>
***************************************************************<br>
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