Pseudopotential of Nd and Sm
Posted: Tue May 31, 2016 11:46 am
Dear VASP team,
I have been asked by Dr. Watanabe to send this requirement to the VASP
team. He is proceeding some calculations by using VASP, but he found that
there is no PAW potential files of Neodymium (Nd) and Samarium (Sm) in the
LDA PAW datasets v.54.
The using of the LDA as a correlation function is important for our systems
(Nd2Ir2O7 and Sm2Ir2O7) to explain dynamical correlations in their
complicated electronics structure, and it will also be crucial for our
study to compare with the previous reports which calculated using the LDA.
I was asked to contact the VASP team to solve out the problem on behalf of Dr.
Watanabe.
Is it possible to generate the potentials of Nd and Sm in the LDA datasets?
Thank you very much for your help in advance.
I have been asked by Dr. Watanabe to send this requirement to the VASP
team. He is proceeding some calculations by using VASP, but he found that
there is no PAW potential files of Neodymium (Nd) and Samarium (Sm) in the
LDA PAW datasets v.54.
The using of the LDA as a correlation function is important for our systems
(Nd2Ir2O7 and Sm2Ir2O7) to explain dynamical correlations in their
complicated electronics structure, and it will also be crucial for our
study to compare with the previous reports which calculated using the LDA.
I was asked to contact the VASP team to solve out the problem on behalf of Dr.
Watanabe.
Is it possible to generate the potentials of Nd and Sm in the LDA datasets?
Thank you very much for your help in advance.