This shift cannot be correct. Usually it should be something like 1/2,
1/3, 1/4 or 1/6, 1/8, ... but not 0.47259
If you cannot manage, use the struct file from sgroup, But make sure
that k-meshes are converged.
On 5/3/19 12:01 AM, Anup Shakya wrote:
Dear Prof. Blaha,
As suggested by you I
Dear Prof. Blaha,
As suggested by you I made a supercell of 2x2x2 size and then replaced 4 Pd
atoms by 4 Si atoms and then initialized the structure. (In order to check
for different configurations I will also substitute Pd atoms by Si atoms
randomly and check which configuration gives minimum Ene
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