So, Vega, what exactly changed from your last email, where you had the catastrophic compiler error, was it the compilation or the compiler version? Could you please share it with us? If the compiler version is still Intel 11: have you tested your compilation of siesta with the examples and a real production system?
NEB is not yet implemented officially in siesta. Some people have their own implementation, be it integrated in the code or using scripts as drivers to siesta, however, but it's up to them to allow you to use it. Marcos On Sun, Apr 4, 2010 at 4:16 PM, vega lew <quantum...@gmail.com> wrote: > Dear all, > > Finally I succeed in compiling parallel version of SIESTA. But I wondering > whether siesta could perform calculations like NEB/CI-NEB to search > transition state and estimate the energy barrier for certain chemical > reactions. > > I found some work did by Zhipan Liu in Fudan University(china) perform more > efficient to locate the transition state and estimate the energy barrier > for chemical reactions. > The applications of the algorithm with SIESTA were reported in J. AM. CHEM. > SOC. 2007, 129, 2642, J. AM. CHEM. SOC. 2008, 130, 10996 etc. But I did not > find it in Siesta 3.0b. > > So how could I perform calculations to search transition state and estimate > the energy barrier for chemical reactions using this version of siesta > (3.0b). > > thank you for reading > > vega > > -- > > ================================================ > Vega Lew ( weijia liu) > Graduate students > State Key Laboratory of Materials-oriented Chemical Engineering > Nanjing University of Technology, 210009, Nanjing, China > *************************************************************** > Email: vega...@gmail.com > Office: Room A705, Technical Innovation Building, > Xinmofan Road 5#, Nanjing, China > *************************************************************** >
