Dear all,
I have installed VASP in a computer cluster and, firstly all the calculations ran without any problem but when I started with adsorptions of metal atoms on oxides I detected that some calculations do not convert properly. Thus, I ran these calculations in other machine to compare the results and it was obtained that the SCF diverges after the 3-4 step leading to erroneous energies.
anyone knows how to fit this problem?
I suppose that the problem is related with the compilation of the libraries.
thanks
Luis
problems with SCF convergence
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 7
- Joined: Wed May 30, 2012 5:50 pm
problems with SCF convergence
Last edited by lcagide on Mon May 27, 2013 8:03 pm, edited 1 time in total.