DM converges to wrong state in MD simulations
Bug #1740860 reported by
seungchul
This bug affects 1 person
Affects | Status | Importance | Assigned to | Milestone | |
---|---|---|---|---|---|
Siesta |
New
|
Undecided
|
Unassigned |
Bug Description
Dear Developers,
In my MD simulation, I found that energy and atomic forces jump suddenly (e.g. few tens of eV between adjacent step).
At certain step, starting DM is far different from correct one, and it converges to some wrong state.
I have checked this by comparing with energies from "Single Point Calculation" with the atomic structures at that MD step.
You can check in 'compare_eng.dat' (attached).
The attachment contains, fdf and stdout of MD simulations, and stdout files of several Single Point Calculation with structures from MD.
I've used
-- SIESTA 4.0 stable version
-- Linux cluster
-- Intel Composer XE 2013.5.192
-- Open MPI
Thank you very much,
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Could you try:
1) increase mesh-cutoff, the forces are sensitive to the mesh-cutoff for various reasons. I would suggest you try around 250-300 Ry.
2) Your DM.tolerance is relatively high. It would perhaps be ideal to use the 1e-4
3) Why don't you have the slab-dipole correction turned on?