On Fri, 2 Feb 2007, Dr. Y. Lin wrote:
| BTW: What is the MeshCutoff? I read the manual, and it says:
|
| MeshCutoff
| (real energy): Defines the equivalent plane wave cutoff for the grid.
| I thought siesta is not using plane wave basis. Why does the code needs this?
| Could somebody point
Hi Siesta users,
I have recently found that the way the pseudopotential is generated by atm
may limit the choice of NAO bases in Siesta. For instance, the pseudopotential
for Boron generated using the input file given at the bottom of this message
seems to be compatible with the SZ and DZ
Hello
In version 2.0 it seems there is a bug in Bands.F file.
When you run a spin polarized bandstructure
the values for the fermi energy in the first line of .bands
are wrong.
I think that the problem is in bands.F
475 C Write Fermi energy
476 if(nspin .eq. 2) thenWRONG ?
On Fri, 2 Feb 2007, Jin Zhang wrote:
Your meshcutoff is too low (especially for GGA). Try to increase it to 200
or more until convergence reached. Also, a 0.01 deviation is not that bad.
Thanks for the suggestion. I'll increase this in my next simulation.
However, I've tested the result vs
Dear Siesta users,
I'm doing a molecular dynamics run on a H2 molecule, microcanonical
ensemble. For some reason the calculation stops after some timesteps
(usually a few hundred รก 0.5 fs) due to failed diagonalization:
siesta: ==
Your meshcutoff is too low (especially for GGA). Try to increase it to 200
or more until convergence reached. Also, a 0.01 deviation is not that bad.
Jin Zhang
On 2/2/07, Dr. Y. Lin [EMAIL PROTECTED] wrote:
On Thu, 1 Feb 2007, Oleksandr Voznyy wrote:
1) Why is GGA pseudo-potential gives
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