Inquiry about Libxc compilation with VASP.
Posted: Thu Jan 25, 2024 7:41 am
Dear VASP Forum Members,
I've noticed the correct procedure for compiling the Libxc library for use with VASP here. I have encountered the option `--disable-fhc` in the compilation instructions, which as described, is used to "do not enforce Fermi hole curvature". I would appreciate some insight on the following questions:
1. Why should we disable the Fermi hole curvature feature for Libxc when compiling it for use with VASP?
2. 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 intend to compile Libxc from source for my computational projects. Any advice or recommendations you could provide would be greatly appreciated.
Thank you for your time and assistance.
Best regards,
Zhao
I've noticed the correct procedure for compiling the Libxc library for use with VASP here. I have encountered the option `--disable-fhc` in the compilation instructions, which as described, is used to "do not enforce Fermi hole curvature". I would appreciate some insight on the following questions:
1. Why should we disable the Fermi hole curvature feature for Libxc when compiling it for use with VASP?
2. 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 intend to compile Libxc from source for my computational projects. Any advice or recommendations you could provide would be greatly appreciated.
Thank you for your time and assistance.
Best regards,
Zhao