QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: bsb_2015 on April 8, 2015, 16:14

Title: Optimization function
Post by: bsb_2015 on April 8, 2015, 16:14

Dear all,
Please tell me whether  function OneparameterB88 in PBE Exchange (User defined) in ATK is same as optB88 in other software (VASP). Provide its reference also.
Thanks.

Title: Re: Optimization function
Post by: Anders Blom on April 8, 2015, 20:28

Yes, probably (I don't know the details in VASP, can only answer for ATK).

ATK uses libXC for the implementation of the functionals, and you can check the references there, although you sometimes have to "interpret" our keywords a bit. The OneparameterB88 corresponds to  XC_GGA_C_OP_B88 with reference T Tsuneda, T Suzumura, and K Hirao, J. Chem. Phys. 110, 10664 (1999).