11There are many (many!) XC functionals (of varying quality and
2- applicability). LIBXC (https://www.tddft.org/programs/libxc/ ) is a
2+ applicability). LIBXC (https://libxc.gitlab.io ) is a
33maintained library of functionals that is upgraded regularly. The list
44of functionals available in LIBXC is at
5- https://www.tddft.org/programs/libxc /functionals/ .
5+ https://libxc.gitlab.io /functionals/ .
66
77CASTEP interfaces to this library which can be used instead of
88CASTEP's in-built library of XC functionals. Prepend the string LIBXC_
@@ -15,7 +15,7 @@ In the LIBXC library there are many functionals, covering LDAs, GGAs,
1515Meta-GGAs, Hybrids, etc. Most of these are separated into exchange and
1616correlation contributions. To use these functionals, build your own
1717combination using CASTEP's ` xc_definition ` keyword in the .param
18- file. Firstly at https://www.tddft.org/programs/libxc/ functionals/
18+ file. Firstly at https://libxc.gitlab.io/ functionals/
1919find the exchange and correlation functionals that you require, note
2020the name LIBXC calls is and then prepend the string LIBXC_ to them.
2121
@@ -64,7 +64,7 @@ HF 0.25
6464```
6565
6666Note here you need to know (ie. read the HYB_GGA_XC_PBE0 reference
67- given in https://www.tddft.org/programs/libxc /functionals/ ) what
67+ given in https://libxc.gitlab.io /functionals/ ) what
6868fraction of local exchange is in the functional and so
6969infer what the fraction of non-local exchange is required (here 0.25).
7070
@@ -95,4 +95,4 @@ LIBXC_MGGA_C_RSCAN 1.0
9595
9696The ` xc_definition ` keyword in the .param file will allow you to mix
9797and match any of the hundreds of functionals in LIBXC
98- https://www.tddft.org/programs/libxc/ functionals/ . DO SO WITH EXTREME CAUTION!
98+ https://libxc.gitlab.io/ functionals/ . DO SO WITH EXTREME CAUTION!
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