Category:Meta-GGA: Difference between revisions

Any MGGA from the external library Libxc,^[1][2][3] for which it is necessary to have Libxc >= 5.2.0 installed and VASP.6.3.0 or higher compiled with precompiler options. The LIBXC1 and LIBXC2 tags (where examples are shown) are also required.

TPSS.^[4]

revTPSS is a revised version of TPSS.^[5]

M06-L.^[6]

MS0 corresponds to ${\displaystyle \kappa=0.29}$, ${\displaystyle c=0.28771}$ and ${\displaystyle b=1.0}$.^[7][8] Note that the correlation component, called vPBEc or regTPSS in the literature, is a GGA. Available since VASP.5.4.1.

MS1 corresponds to ${\displaystyle \kappa=0.404}$, ${\displaystyle c=0.18150}$ and ${\displaystyle b=1.0}$.^[8] Note that the correlation component, called vPBEc or regTPSS in the literature, is a GGA. Available since VASP.5.4.1.

MS2 corresponds to ${\displaystyle \kappa=0.504}$, ${\displaystyle c=0.14601}$ and ${\displaystyle b=4.0}$.^[8] Note that the correlation component, called vPBEc or regTPSS in the literature, is a GGA. Available since VASP.5.4.1.

SCAN.^[9] May possibly lead to numerical instabilities. rSCAN or r${\displaystyle ^{2}}$SCAN are more stable and should give similar results.

rSCAN is a regularized version of SCAN that is numerically more stable.^[10]

r${\displaystyle ^{2}}$SCAN is a regularized version of SCAN that is numerically more stable.^[11] Available since VASP.6.2.0, or in version 5.4.4 by patch 4.

v1-sregTM^[12] is version 1 of a regularized Tao-Mo functional.^[13] Available since VASP.6.4.3.

v2-sregTM^[12] is version 2 of a regularized Tao-Mo functional.^[13] Available since VASP.6.4.3.

v3-sregTM^[12] is version 3 of a regularized Tao-Mo functional.^[13] Available since VASP.6.4.3.

SCAN-L^[14][15] is a deorbitalized version of SCAN. Available since VASP.6.4.0.

rSCAN-L is a deorbitalized version of rSCAN. Available since VASP.6.4.0.

r${\displaystyle ^2}$SCAN-L is a deorbitalized versions of r${\displaystyle ^2}$SCAN.^[16][17] Available since VASP.6.4.0.

Orbital-free regularized-restored SCAN (OFR2).^[17] Available since VASP.6.4.0.

v2-sregTM-L is a deorbitalized versions of v2-sregTM.^[18] Available since VASP.6.4.0.

Modified Becke-Johnson potential.^[19][20] The CMBJA, CMBJB and CMBJE tags correspond to ${\displaystyle \alpha}$, ${\displaystyle \beta}$ and the power ${\displaystyle e=1/2}$ (that can be modified) in Eq. (3) of Ref. ^[20], respectively. The default values are ${\displaystyle \alpha=-0.012}$, ${\displaystyle \beta=1.023}$ bohr${\displaystyle ^{1/2}}$ and ${\displaystyle e=1/2}$.^[20]

The local MBJ (LMBJ) potential.^[21][22] The CMBJA, CMBJB, CMBJE, SMBJ, and RSMBJ tags correspond to ${\displaystyle \alpha}$, ${\displaystyle \beta}$, the power ${\displaystyle e=1}$ (that can be modified) of ${\displaystyle \bar{g}}$, ${\displaystyle \sigma}$ and ${\displaystyle r_{s}^{\mathrm{th}}}$ in Eqs. (5)-(7) of Ref. ^[22], respectively. The default values are (see erratum of Ref. ^[22]) ${\displaystyle \alpha=0.488}$, ${\displaystyle \beta=0.5}$ bohr, ${\displaystyle e=1}$, ${\displaystyle \sigma=2}$ ${\displaystyle \AA}$ (${\displaystyle =3.78}$ bohr), and ${\displaystyle r_{s}^{\mathrm{th}}=7}$ bohr (which corresponds to ${\displaystyle n_{\mathrm{th}}=6.96\times10^{-4}}$ e/bohr${\displaystyle ^{3}}$).