Page 1 of 1

LDA for Gd2O3 - missing POTCAR file

Posted: Tue Jun 26, 2012 7:01 pm
by lello
Hi All,

I am trying to run sme test LDA+U calculation for Gd2O3. However The proper POTCAR
PAW_LDA for Gd is missing. What is the best solution? I mean can I use the PAW_PBE and set the GGA flag to 0? or is ther any better strategy?

Thanks

P.S: I am quite new to the vasp world, so allow me to apologize if the question is too ingenuous.
<span class='smallblacktext'>[ Edited ]</span>

LDA for Gd2O3 - missing POTCAR file

Posted: Wed Jun 27, 2012 11:02 am
by lello
So, I guess that the best solution would be to ask VASP developers to generate a new PAW for Gd which is compatible with LDA. They explicitely write that for lanthanides only PBE potentials are available.