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| {{TAGDEF|LIBXC1_Pn|[real] | | {{TAGDEF|NUM_WANN|[integer]|{{TAG|NBANDS}}}} |
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| Description: {{TAG|LIBXC1}} and [[LIBXC1|LIBXC2]] specify the functionals from the library of exchange-correlation functionals Libxc {{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}} that one wants to use. | | Description: Since vasp 6.2.0 {{TAG|NUM_WANN}} determines the number of Wannier orbitals to be used with wannier90. Note that the <code>num_wann</code> value written to the <code>wannier90.win</code> file is always the value of {{TAG|NUM_WANN}} known by vasp. |
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| ----
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| {{TAG|LIBXC1}} and [[LIBXC1|LIBXC2]] can be either integers or strings. The available functionals are listed on the Libxc website<ref name="libxc"/> along with their associated tag and number (e.g., GGA_X_PBE and 101 for PBE exchange). The tag indicates if this is an exchange (X), correlation (C) or exchange-correlation (XC) functional, and to which family it belongs to, namely LDA (LDA or HYB_LDA), GGA (GGA or HYB_GGA) or meta-GGA (MGGA or HYB_MGGA).
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| The possibilities for {{TAG|LIBXC1}} and [[LIBXC1|LIBXC2]] are the following:
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| *Both {{TAGDEF|LIBXC1}} and [[LIBXC1|LIBXC2]] are specified and correspond to the exchange and correlation functionals, respectively, or vice versa.
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| *Only {{TAGDEF|LIBXC1}} (or [[LIBXC1|LIBXC2]]) is specified and corresponds to an exchange or exchange-correlation functional. It can also be a correlation functional, but such a calculation without exchange would not make sense.
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| One has to specify also {{TAG|GGA}} = LIBXC for LDA, GGA and GGA-based hybrid functionals or {{TAG|METAGGA}} = LIBXC for meta-GGA functionals (hybrid-based meta-GGA functionals are not yet available in VASP).
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| In addition, many of the functionals implemented in Libxc have parameters that can be modified. This can be done with the tags {{TAG|LIBXC1_Pn}} and {{TAG|LIBXC2_Pn}}, where ''n=1, 2, ...'' in {{FILE|INCAR}}.
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| Examples of how to specify a Libxc functional in {{FILE|INCAR}} are given below for the GGA PBE{{cite|perdew:prl:1996}}, meta-GGA SCAN{{cite|sun:prl:15}} and hybrid PBEh (PBE0){{cite|adamo:jcp:1999}} functionals.
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| *PBE
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| {{TAG|GGA}} = LIBXC
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| {{TAG|LIBXC1}} = 101
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| [[LIBXC1|LIBXC2]] = 130
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| or
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| {{TAG|GGA}} = LIBXC
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| {{TAG|LIBXC1}} = GGA_X_PBE
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| [[LIBXC1|LIBXC2]] = GGA_C_PBE
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| *SCAN
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| {{TAG|METAGGA}} = LIBXC
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| {{TAG|LIBXC1}} = 263
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| [[LIBXC1|LIBXC2]] = 267
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| or
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| {{TAG|METAGGA}} = LIBXC
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| {{TAG|LIBXC1}} = MGGA_X_SCAN
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| [[LIBXC1|LIBXC2]] = MGGA_C_SCAN
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| *PBEh (PBE0)
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| {{TAG|LHFCALC}} = .TRUE.
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| {{TAG|AEXX}} = 0.25
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| {{TAG|GGA}} = LIBXC
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| {{TAG|LIBXC1}} = 406
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| or
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| {{TAG|LHFCALC}} = .TRUE.
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| {{TAG|AEXX}} = 0.25
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| {{TAG|GGA}} = LIBXC
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| {{TAG|LIBXC1}} = HYB_GGA_XC_PBEH
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| <references>
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| <ref name="libxc">https://www.tddft.org/programs/libxc/]</ref>
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| </references>
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| == Related Tags and Sections == | | == Related Tags and Sections == |
| {{TAG|AGGAX}}, | | {{TAG|LWANNIER90}}, |
| {{TAG|AGGAC}}, | | {{TAG|LWRITE_UNK}}, |
| {{TAG|ALDAC}}, | | {{TAG|LWRITE_MMN_AMN}}, |
| {{TAG|LHFCALC}}, | | {{TAG|LWANNIER90_RUN}} |
| [[Hartree-Fock_and_HF/DFT_hybrid_functionals|hybrid functionals]],
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| [[specific_hybrid_functionals|settings for specific hybrid functionals]]
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| {{sc|AEXX|Examples|Examples that use this tag}}
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| ---- | | ---- |
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| [[Category:INCAR]][[Category:XC Functionals]][[Category:Hybrids]] | | [[Category:INCAR]][[Category:Wannier Functions]] |
