Hi all,
I've learned that, for all of the PW based DFT codes, such as, VASP/PWscf/Abinit/CASTEP, the FFT grid is generated based on the cutoff energy. So if we have tested the convergence total energy vs cutoff energy, then the FFT grid used for our calcultions should also be OK based on the selected cutoff energy. In other words, it is unnecessary to do a independent FFT grid convergence test. Am I right?
Regards.
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Hongsheng Zhao <zhaohscas@yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
FFT grid and cutoff energy.
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zhaohs.dft
FFT grid and cutoff energy.
Last edited by zhaohs.dft on Tue May 31, 2011 5:05 pm, edited 1 time in total.
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support_vasp
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Re: FFT grid and cutoff energy.
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