Problems with localized f-electrons
Posted: Fri May 30, 2014 3:18 am
Hello all,
I'm experinecing the following problem. I'm trying to calculate a Sm compound and want to treat the f-electrons explicitly.
I have preoptimized the structure using the Sm_3 POTCAR and had no problems but upon switching to the Sm one I only get:
Error EDDDAV: Call to ZHEGV failed. ...
Now I have seen all the suggestions on this forum on how to resolve this type of problem but non seem to apply in my case...
I am using DFT+U as a first step wih U,J being taken from the literature and want to switch ro HSE06 later on.
Does anyone have any suggestions on how to resolve this?
Thanks and have a nice day,
Lukas
I'm experinecing the following problem. I'm trying to calculate a Sm compound and want to treat the f-electrons explicitly.
I have preoptimized the structure using the Sm_3 POTCAR and had no problems but upon switching to the Sm one I only get:
Error EDDDAV: Call to ZHEGV failed. ...
Now I have seen all the suggestions on this forum on how to resolve this type of problem but non seem to apply in my case...
I am using DFT+U as a first step wih U,J being taken from the literature and want to switch ro HSE06 later on.
Does anyone have any suggestions on how to resolve this?
Thanks and have a nice day,
Lukas