hello siesta users, If i want to study a system e.g. Sn (tetragonal), in metallic form, then what changes i have to do in the pseudopotential and in sn.fdf file..... I include 4d orbital in pseudopotential file and here i send the fdf file.......
Is this fdf file is correct or enough for studying the system in metallic
form????
or what else i have to add or improve ......
actually i study alpha(cubic) and beta(tetragonal) phase, of Sn at zero
temperature and pressure.....
but somehow i get beta phase stable than alpha phase....
while in literature it is reverse....
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sn.fdf
Description: 983392662-sn.fdf
