hii all.
I want to ask a question. on my previous calculations with 200 atoms in siesta code i have stabilize different parameters like mesh, energy shift etc. Now i want to use those parameters on 250 atom job. Should i use it or i have to stabilize again those parameters ?
your answer is highly appreciated....thanks
Hi Amrish,
The selection of Meshcutoff energy depends on your system, and should not depend on the number of atoms. Therefore, the same cutoff energy can be used if your system is same. However, the number of k-points depend on the size of the cell. Larger your cell, smaller the # of k-points. For non-periodic structure, calculation at gamma point (k=0) works fine !
Good luck !
Sanjiv
Sanjiv I wanted to ask if you could elaborate on your reasoning of your statements.
In other words, I wanted to know why does the meshcutoff energy depends on the system utilised and not the number of atoms and how come the number of k points is smaller as you increase the size cell?
Also define the meaning of different system, does it mean different elements and different lattice vectors?
Thank you and looking forward to your reply.
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