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
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LDA for Gd2O3 - missing POTCAR file
Last edited by lello on Tue Jun 26, 2012 7:01 pm, edited 1 time in total.
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LDA for Gd2O3 - missing POTCAR file
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.
Last edited by lello on Wed Jun 27, 2012 11:02 am, edited 1 time in total.