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 *************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100912/32df8091/attachment.htm
