Author Topic: Optimization function  (Read 2382 times)

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Offline bsb_2015

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Optimization function
« 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.

Offline Anders Blom

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Re: Optimization function
« Reply #1 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).