UT theoretical chemistry code forum

Hi All, I want to run cNEB with vdW-optB88 functional to include vdW interaction between organic molecule on the Cu surface. It was working fine with pure PBE. However, when I include optB88 inputs in the INCAR file, the calculation became extremely slow. I also put vdw_kernal in my directory. here ...

Hi All, I want to calculate the energy barrier for the decomposition of an organic molecule on copper surface. After 200 ionic steps, my calculation seems doesn't converge. here is my nebef.dat file 0 0.018009 -667.950900 0.000000 1 0.177444 -669.826200 -1.875300 2 0.111973 -669.753900 -1.803000 3 0...

I found that only the order of atomic positions are different in BCF.dat.