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 ou
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 Me
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
On Thu, 1 Feb 2007, Oleksandr Voznyy wrote:
1) Why is GGA pseudo-potential gives worse result than LDA?
What do you mean worse?
A well converged calculation (i.e. converged in E cutoff, k-grid, and
converged vs pseudo cutoff radii as well)
LDA SHOULD give bonds (or lattice constants) 1% smalle
1) Why is GGA pseudo-potential gives worse result than LDA?
What do you mean worse?
A well converged calculation (i.e. converged in E cutoff, k-grid, and
converged vs pseudo cutoff radii as well)
LDA SHOULD give bonds (or lattice constants) 1% smaller than expt (while
binding energies are stron
Dear collegues:
I tried to run siesta on a few molecules like methene(CH4), benzene(C6H6)
using GGA-PBE as x-correlation and measure the bond lengthes and compare
them with experimental data.
The pseudo-potential file for C that comes with siesta distribution is
LDA. I didn't realize this un
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