16
General Questions and Answers / LDA+U with OpenMXBasisSet
« on: April 22, 2016, 17:21 »
Hi All,
If we want to do LDA+U calculations using OpenMXBasisSet in ATK, how do we adjust the script to include the hubbard U parameter in basis set? (demonstration for NiO or CuO shall be fine).
In tutorial http://quantumwise.com/documents/tutorials/latest/NiO_LDA_U/index.html/chap.crystal.ldau.html
FHI basis sets are used.
Thank you.
Regards,
Yasheng
If we want to do LDA+U calculations using OpenMXBasisSet in ATK, how do we adjust the script to include the hubbard U parameter in basis set? (demonstration for NiO or CuO shall be fine).
In tutorial http://quantumwise.com/documents/tutorials/latest/NiO_LDA_U/index.html/chap.crystal.ldau.html
FHI basis sets are used.
Thank you.
Regards,
Yasheng