Dear Expert.
Last week, I did the calculations of Al compression to find the transition pressure from FCC to HCP or from HCP to BCC. In the paper(M.J. Tambe et. al., PHYSICAL REVIEW B 77, 172102, 2008), authors used NCPP or USPP model with non-linear core correction(NLCC). However, when I used USPP model with NLCC, I cannot produce the same results. I think that there is some options to work NLCC in the codes.
Is there any way to set options of non-linear core correction in VASP or Quantum Espresso?
Dear Sanghyuk,
For most plane wave pseudopotential codes, the details of the NLCC are in the pseudopotential itself and not set by the software itself (i.e., not by VASP or QE). You would have to generate or find pseudopotentials with NLCC and play with the parameters. If the paper is written well, they would tell you some details about how the NLCC was created or done.
--Sohrab
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