Dear siesta users I’ve performed optimization run for graphene-linkage-graphene. After end of run when I check the out, I found that the structure is in a bad form. I mean the graphene sheets bended and have wrong geometry. I don’t know what the wrong with my fdf file is. I attached the fdf and xtl files.
Warm regards azar
ELE-LINK-ELEC.1.2.xtl
Description: Binary data
ELE-LINK-ELEC.fdf
Description: application/vnd.fdf
