Right now I'm trying to deal with the same problem using another order-N
code, OpenMX. It does not have many advantages over SIESTA (and in fact, has
certain strong disadvantages), but it has that Kerker density mixing
scheme in the SCF which allows (in theory) to deal with zero-gap systems.
The S
If I want to do some calculations for something adsorbed on the metal
surface, do you mean that it is impossible for me to use the OrderN method?
That's right. Although, 100 atoms is not that much and you won't see big
difference in calculation time by OrderN vs. Diagonalization.
If I want to do some calculations for something adsorbed on the metal
surface, do you mean that it is impossible for me to use the OrderN method?
Oleksandr Voznyy wrote:
> What is your system?
> This might be due to very small (or 0) bandgap.
> OrderN method works only for big bandgaps.
What is your system?
This might be due to very small (or 0) bandgap.
OrderN method works only for big bandgaps.
Hi,
I'm using SolutionMethod OrderN to run MD relaxation on a system with more than
100 atoms in the unit cell. I always get error in just the first iscf, "iscf =
1". Part of errors are attached below:
cgwf: iter = 16 grad =-506.571784 Eb(Ry) = -96.791642
cgwf: iter
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