NEB calculations of epoxidation of ethylene
Posted: Tue Mar 08, 2016 5:32 pm
Dear all,
I have done some NEB calculations of epoxidation of ethylene. As starting points I have selected the ethylene molecule adsorpted over a silver atom and the OMC (transition state, more stable thant previous one) where ethylene are attached to silver and oxygen atoms. Throught your script nebmake.pl (thank you so much!!! you are the best!!) I have prepared 6 images + 2 initial positions (00, 01, ..., 07; 00 and 07 with two relaxed positions mentioned before). I have no problems with running NEB calculations, but the calculus are stopped when one of the 01,...,05 images reached the minimun of the energy. I mean, for example, when positions of the POSCAR file saved in 02 folder arrive to its minimun, the system stops the calculations for the rest of images. Could you help me? (VASP version 5.2.12)
thank you very much!!!
Best regards
Miguel
I have done some NEB calculations of epoxidation of ethylene. As starting points I have selected the ethylene molecule adsorpted over a silver atom and the OMC (transition state, more stable thant previous one) where ethylene are attached to silver and oxygen atoms. Throught your script nebmake.pl (thank you so much!!! you are the best!!) I have prepared 6 images + 2 initial positions (00, 01, ..., 07; 00 and 07 with two relaxed positions mentioned before). I have no problems with running NEB calculations, but the calculus are stopped when one of the 01,...,05 images reached the minimun of the energy. I mean, for example, when positions of the POSCAR file saved in 02 folder arrive to its minimun, the system stops the calculations for the rest of images. Could you help me? (VASP version 5.2.12)
thank you very much!!!
Best regards
Miguel