[Pw_forum] How to fix certain bond length in NEB calculation

[vega lew]

  Dear all,

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.

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.

thank you for reading.

best wishes,

vega

-- 

================================================
Vega Lew ( weijia liu)
Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, China
***************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building,
Xinmofan Road 5#, Nanjing, China
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