ABINIT Discussion Forums

Hello everybody,

I am studying KCrF3 using LSDA+PAW.
I had good results and now want to use LDA+U, but the basis set is not complete.
The Density of state PW is very very different form the Density of state of the PS for all the atoms.
How can I do to solve this problem?
Can I start from actual PAW dataset to generate a new PAW dataset with more complete basis set?
is the problem easily solvable in this way? or I must do a lot's of test for the new PAW dataset?

Thanks in advance
Carmine

If you need to make a PAW set with more basis functions you need to start from the input files, not from the current PAW output files. All the PAW sets distributed on the web site include the input files they are made from so it is not too hard to start modifying the input and making new input. But, for sure you will need to carefully test the output. Unfortunately things can go wrong when adding additional states.

Hello carmineAutieri,
i wana to work by LSDA approximation in abinit but i can't find any tutorial about it.
could you please guide me about how to use LSDA by abinit?
Best wishes.

Thanks Prof. Zwanziger

Best
Carmine