Author Topic: Wrong GGA-NCPP of Ga  (Read 3449 times)

0 Members and 1 Guest are viewing this topic.

Offline windysoul

  • Regular QuantumATK user
  • **
  • Posts: 6
  • Reputation: 0
    • View Profile
Wrong GGA-NCPP of Ga
« on: September 7, 2010, 16:42 »
I find the NCPP in file GA.GGAPBE.ZIP is LDA-type, not GGA-type.

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: Wrong GGA-NCPP of Ga
« Reply #1 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.