Dear siesta users I try to optimize a structure for transiesta calculation.
But with a cell parameters that make pbc along z-direction the relaxed geometry were disordered, but when I extended the cell dimensions the output is much better. I don’t know what is wrong? Can I increase the cell dimension along x and y up to gain a good structure? I attached the input file and output of two different cell dimensions. Kind regards Azar
cc-bt-cc-83-10.1.xyz
Description: Protein Databank data
e-cc-bt-cc-e-83-50.xyz
Description: Protein Databank data
cc-3bt-cc-1-83.fdf
Description: application/vnd.fdf
