Hi Marcos,
quite busy these days. It is a little disappointing to hear SIESTA
provide NEB function officially. NEB is quite useful and time consuming.
I used to think my NEB tasks could be accelerated by linear-scaling
feature. I just wondering whether there is any plan on implementation of
N
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
p
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(ch
