ABINIT Discussion Forums

Hi, Following is a part of the output file showing different components of EFG tensor. For atom 4 the Cq is not shown and is same as atom 5 whose Cq is displayed. There are no error messages for atom 4. The Cq of atom 5 is -85.293 and the largest tensor is 1.134. This corresponds to the multiplicati...

Hi,
Regarding earlier mail, it is electric field gradient calculations and not chemical shielding calculations.

Thanking you,
Subin A

Prof. Joe Zwanziger, Thank you very much for the Nb-dataset. This is my next step for chemical shielding calculations. Actually, I am looking for Nb-pseudopotentials for the relaxation of perovskites. It is to compare the results from various sources and to understand the proper use of psps of vario...

Hello,
Just wondering about more of already generated Niobium pseudopotentials (GGA, zion13) for testing purposes.
Not the input.
If possible please let us know the references.

Thanking you,
Subin Adhikari
Clark University