QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: windysoul on September 7, 2010, 16:42

Title: Wrong GGA-NCPP of Ga
Post by: windysoul on September 7, 2010, 16:42

I find the NCPP in file GA.GGAPBE.ZIP is LDA-type, not GGA-type.

Title: Re: Wrong GGA-NCPP of Ga
Post by: Anders Blom on September 7, 2010, 17:20

You will find this for most of the GGAs. It's a typo, essentially. That string is not used by ATK, but was put there mistakenly by the software generating the pseudopotentials. As you can see, the LDA and GGA pps are different, and the GGA file is properly generated for GGA.