ABINIT Discussion Forums

Dear friends;
I am newbie with ABINIT .I am going to calculate band structures of some types of Crystals (combination of four different atoms).Once I want to enter the typat variable ,I got stuck into types of atoms.How can I find the type of each atom.

There is no specific relation between an atom and its typat i.e. it's not the atomic number; it is only a convention within an Abinit input file to sort out elements of array variables. For exeample, look at the bigdft test input file for gallaborane (GaBH6) in tests/bigdft/Input/t05.in. By convention, the author has decided that Ga=1, B=2 and H=3 and ordered the components of arrays as 1 2 3 3 3 3 3 3. So when the atomic positions are defined with the xcart variable, the coordinates are given in the same order i.e. first triplet (1) is Ga, second one (2) is B, third (3) is H, fourth (3) is H ... and so on. And later in the file, the same convention is used for znucl array: first number (1) is Ga atomic number, second number (2) is B, third number (3) is H.

Kind regards,

Alain

Thank you so much .
I got it.
Best Wishes
Hamid