NEB converge problem
Posted: Tue Apr 26, 2022 11:32 pm
Dear Professor Graeme Henkelman,
I am trying to do a NEB calculation of He on an W interface (W110/W112). However, even though I decrease the precision of EDIFF and EDIFFG more and more, the calculations do not converge. Also, to avoid overlapping atoms, I used the 'nebavoid.pl' script. I am using IOPT=7, that is suppose to be go for high forces (far from the minimum). I set NSW=100 and I am using 128 processors.
I attached .tar file with all the data used, in addition, all the files generated by 'nebresults.pl' script are append too. It'd be interesting using 'vfin.pl' in this case? What parameters would be interesting to modify?
Sincerely,
Jorge
I am trying to do a NEB calculation of He on an W interface (W110/W112). However, even though I decrease the precision of EDIFF and EDIFFG more and more, the calculations do not converge. Also, to avoid overlapping atoms, I used the 'nebavoid.pl' script. I am using IOPT=7, that is suppose to be go for high forces (far from the minimum). I set NSW=100 and I am using 128 processors.
I attached .tar file with all the data used, in addition, all the files generated by 'nebresults.pl' script are append too. It'd be interesting using 'vfin.pl' in this case? What parameters would be interesting to modify?
Sincerely,
Jorge