marques at teor.fis.uc.pt
Thu Apr 28 10:56:49 WEST 2005
> Hi, I have a very little experience with octopus, so cautions are in
> orders with my comments.
> Anyway I've already encountered this problem. I
> also tried to increase the number but it didn't work. I then decided to
> rigenerate the pseudopotential and it apparently worked. But, of course,
> as far as I know, it could have been a completely different problem.
Francesco is absolutely right. What is hapenning is that octopus is
not being able to solve the atomic equation with that pseudopotential in
particular. In fact this step is not necessary for the hgh potentials.
It does it because the atomic wave-functions are needed in the LCAO
step. You may try to put LCAOStart = no in the input file to skip this
step (I don't know if it will work though).
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