Anisotropic net in properties
-
Hi,
I need to perform a properties computation, specifically i need to study
Electron Transport Properties (BOLTZTRA).
However, i am particularly interested in one direction of the 3D space.
Is there an option to use an anisotropic grid in the NEWK block?
If not, is there another way to use an anisotropic grid in properties?Thank you in advance
-
Hi aimipa!
Yes there is an option to set an anisotropic grid from NEWK, you can find it at page 346 of the CRYSTAL User's Manual, see also the screenshot I attach below. You have to set IS=0 and then you can choose three different shrinking factors along B1, B2 and B3.
For example:
NEWK 0 12 12 8 4sets a shrinking factor of 12, 8 and 4 along the three reciprocal lattice vectors.
I have never tested this anisotropic option in a BOLTZTRA calculation, would you mind let me know if it works?
