Thank you Professor Marks and Professor Blaha,
A mentioned before I ran these two systems
--
Graphene + M
ABNiO4
--
but this time I ran them
First without "-min"
then with "-min"
--
For
Graphene + M
it took many cycles, but it finally converged.
The same for
ABNiO4
but it took many more cycles,
A structure optimization of a magnetic structure with several TM atoms
may take many iterations.
You should probably start out with a normal
runsp -fc 2 -orb -p -i 80 (it may not converge in 40 cycles ?).
Then inspect the forces. How large are they ? If they are larger than 5
mRy/bohr, it
As I said before, please read the guide. You are jumping to conclusions.
Also, the forces by themselves are not meaningful. What is going on with
the positions, calm, pw residues.
---
Professor Laurence Marks (Laurie)
www.numis.northwestern.edu
Dear WIEN2k community,
I am working a
ABNiO4
where A and B share the same site, so I put A in two sites and B in the other
two sites. Since A and B have different sizes I have to minimize the structure.
***nohup runsp -orb -min -fc 1 -p -NI &
In this case I also see oscillations of the forces.
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