Very slow Ni convergence

[Nordland]

Hmm... I will try to rerun it.

[Nordland]

I have found the problem. The 3x3 slap attached to my original post, is the same configuration as you used.
Here I have build the system from scratch in VNL to make the same system as you have done.
Using all default parameters and 3x3x1 kpoints it converged in 94 steps. I have attached the output and input.

[svollebregt]

It is running (there is a small error in the file regarding the PulayMixer which was set as a function (so I removed the () behind the setting), lets see if I get the same results.

Are those orbital settings the default ones, or did you customize them for a specific reason? Also I seem to get an ' isabs' related error when I try to view the configuration using the VNL Viewer. Any idea where that is comming from?

[Anders Blom]

The isabs error comes from VNL trying to resolve the location of the pseudopotential; the only way to avoid it is to remove the whole basis set definition. However, I'm happy to tell you that the error has been resolved in version 10.8.1, scheduled for release very soon (this week if we're not unlucky in testing it).

[Nordland]

It is running (there is a small error in the file regarding the PulayMixer which was set as a function (so I removed the () behind the setting), lets see if I get the same results.

Are those orbital settings the default ones, or did you customize them for a specific reason?

Good spotted. In the new version the () is allowed on the PulayMixer. The orbital is default settings - doublezetapolarized - I just exported all the detail from the scripter in order to be sure that I could control all things exactly, if it did not work as intended. However the only parameter I adjusted was the k-points.

In general I think it is important to always using a k-point sampling that will included the gamma point so I always use odd numbers.

[svollebregt]

Strangely enough the script '3x3slap.py'  again doesn't converge within 100 steps, both for parallel as serial calculations.