ABINIT Discussion Forums

Hi. I'm a new user of abinit. I want to do a calculation in unit cells of
more than 150 atoms. then I want to know if there are an alternative way
to put the typat or I have to put one by one.
thanks very much

Hello,

You can use the star (*) in this way :

Instead of typing

typat 1 1 1 1 1 2 2 2

You can type

typat 5*1 3*2

meaning that you have 5 atoms of type 1 and 3 atoms of type 2.
Of course you have to group the atoms of the same type to use this trick...

David

thanks david!!!

Other possibility is to use an xyz file:

http://www.abinit.org/documentation/hel ... ml#xyzfile