Inquiry about Libxc compilation with different DFT codes, say VASP and siesta.
Hi here,
I've noticed the correct procedure for compiling the Libxc library for use with VASP here, which suggested that the option `--disable-fhc` should be used in the compilation. According to the `./configure --help` of libxc, this option is used to "do not enforce Fermi hole curvature". I would appreciate some insight on the following questions when compiling libxc with different DFT codes, say VASP and siesta.
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Why should we disable the Fermi hole curvature feature for Libxc when compiling it for use with VASP?
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Also, should I disable this option for using it with other DFT codes, say, siesta?
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What are the implications of disabling this feature in terms of computational accuracy and performance?
Additionally, if any resources or documentation available can provide more detailed information regarding this topic, I would be grateful if you could point me toward them.
I currently use VASP.6.4.2 and Siesta master versions and intend to compile Libxc from source for my computational projects. Any advice or recommendations you could provide would be greatly appreciated.See here and here for the related discussions. Thank you for your time and assistance.
Best regards,
Zhao