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KNOWN_ISSUES
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KNOWN_ISSUES
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The following is a list of known issues and the functionals they
affect. Note that hybrid functionals are not mentioned in this list,
althought they most likely inherit the problems of the semi-local
functionals they are based on.
List of issues
==============
1 - The implementation is known to give incorrect results and the
functional should not be used in production.
2 - The implementation is known to give incorrect results when one of
the spin-densities is zero or very close to zero for the following
quantities:
a) energy;
b) first order derivatives;
c) second and/or higher derivatives.
3 - The second order derivatives have strong
oscillations/discontinuities.
4 - The vsigma and/or v2sigma2 derivatives have problems when sigma is
zero or very close to zero.
5 - The spin-polarized version sometimes returns NaN's for large
densities.
List of functionals
===================
Functional Issues
-------------------- --------
XC_LDA_C_2D_AMGB 2(c)
XC_LDA_C_BR78 2(a)
XC_LDA_C_CHACHIYO 2(c)
XC_LDA_C_GL 2(c)
XC_LDA_C_HL 2(c)
XC_LDA_C_LP_A 2(a)
XC_LDA_C_LP_B 2(a)
XC_LDA_C_MCWEENY 2(a)
XC_LDA_C_ML1 2(a,b,c)
XC_LDA_C_ML2 2(a,b,c)
XC_LDA_C_OB_PW 2(c)
XC_LDA_C_OB_PZ 2(c)
XC_LDA_C_OW 2(a)
XC_LDA_C_OW_LYP 2(a)
XC_LDA_C_PK09 2(a,b,c)
XC_LDA_C_PW 2(c)
XC_LDA_C_PW_MOD 2(c)
XC_LDA_C_PW_RPA 2(c)
XC_LDA_C_PZ 2(c)
XC_LDA_C_PZ_MOD 2(c)
XC_LDA_C_RC04 2(b,c)
XC_LDA_C_vBH 2(c)
XC_LDA_C_VWN 2(c)
XC_LDA_C_VWN_1 2(c)
XC_LDA_C_VWN_2 2(c)
XC_LDA_C_VWN_3 2(c)
XC_LDA_C_VWN_4 2(c)
XC_LDA_C_VWN_RPA 2(c)
XC_LDA_C_XALPHA 2(b,c)
XC_LDA_K_LP 2(b,c)
XC_LDA_K_TF 2(b,c)
XC_LDA_K_ZLP 2(c)
XC_LDA_X 2(c)
XC_LDA_X_1D 2(b,c)
XC_LDA_X_2D 2(b,c)
XC_LDA_X_ERF 2(a,b,c)
XC_LDA_X_RAE 2(b,c)
XC_LDA_X_REL 2(b,c)
XC_LDA_XC_GDSMFB 2(b,c)
XC_LDA_XC_KSDT 2(b,c)
XC_LDA_XC_TETER93 2(c)
XC_GGA_C_AM05 4
XC_GGA_C_APBE 2(c)
XC_GGA_C_BCGP 4
XC_GGA_C_BMK 2(c), 4
XC_GGA_C_FT97 1
XC_GGA_C_GAM 2(c), 4
XC_GGA_C_GAPLOC 4
XC_GGA_C_HCTH_A 4
XC_GGA_C_LM 4
XC_GGA_C_LYP 3, 4
XC_GGA_C_N12 2(c), 4
XC_GGA_C_N12_SX 2(c), 4
XC_GGA_C_OPTC 2(b,c)
XC_GGA_C_OP_B88 4
XC_GGA_C_OP_PW91 2(a,b,c)
XC_GGA_C_OP_PBE 2(c)
XC_GGA_C_P86 2(c)
XC_GGA_C_PBE 2(c)
XC_GGA_C_PBEFE 2(c)
XC_GGA_C_PBEINT 2(c)
XC_GGA_C_PBELOC 4
XC_GGA_C_PBE_JRGX 2(c)
XC_GGA_C_PBE_MOL 2(c)
XC_GGA_C_PBE_SOL 2(c)
XC_GGA_C_PW91 4
XC_GGA_C_Q2D 4
XC_GGA_C_REGTPSS 4
XC_GGA_C_RGE2 2(c)
XC_GGA_C_SCAN_E0 4
XC_GGA_C_SG4 4
XC_GGA_C_SOGGA11 2(c), 4
XC_GGA_C_SOGGA11_X 2(c), 4
XC_GGA_C_SPBE 2(c)
XC_GGA_C_TAU_HCTH 2(c), 4
XC_GGA_C_TCA 4
XC_GGA_C_TM_PBE 2(c)
XC_GGA_C_TM_LYP 3
XC_GGA_C_W94 2(a,b,c), 4
XC_GGA_C_WI0 2(c), 4
XC_GGA_C_WI 2(c), 4
XC_GGA_C_WL 2(b,c), 4
XC_GGA_C_XPBE 2(c)
XC_GGA_C_ZPBEINT 2(b,c), 4
XC_GGA_C_ZPBESOL 2(b,c), 4
XC_GGA_C_ZVPBEINT 2(c), 4
XC_GGA_C_ZVPBESOL 2(c), 4
XC_GGA_K_ABSP1 3
XC_GGA_K_ABSP2 3
XC_GGA_K_ABSP3 3
XC_GGA_K_ABSP4 3
XC_GGA_K_BALTIN 3
XC_GGA_K_DK 3, 4
XC_GGA_K_ERNZERHOF 3
XC_GGA_K_GE2 3
XC_GGA_K_GOLDEN 3
XC_GGA_K_GP85 3
XC_GGA_K_GR 3
XC_GGA_K_LIEB 3
XC_GGA_K_LUDENA 3
XC_GGA_K_MEYER 3
XC_GGA_K_OL2 3
XC_GGA_K_TFVW 3
XC_GGA_K_VJKS 3
XC_GGA_K_VSK 3
XC_GGA_K_VW 3
XC_GGA_K_YT65 3
XC_GGA_X_FT97_A 4
XC_GGA_X_FT97_B 4
XC_GGA_X_GAM 4
XC_GGA_X_HERMAN 3
XC_GGA_X_HJS_B88 2(a,c)
XC_GGA_X_HJS_B88_V2 4
XC_GGA_X_HJS_B97X 2(b,c), 4
XC_GGA_X_HJS_PBE 4
XC_GGA_X_HJS_PBE_SOL 4
XC_GGA_X_HTBS 3
XC_GGA_X_KT1 3
XC_GGA_X_N12 4
XC_GGA_X_OL2 3
XC_GGA_X_SOGGA11 3
XC_GGA_X_SSB 2(c), 4
XC_GGA_X_SSB_D 2(c), 4
XC_GGA_X_VMT84_GE 3
XC_GGA_X_VMT84_PBE 3
XC_GGA_X_WPBEH 4
XC_GGA_XC_B97_D 4
XC_GGA_XC_B97_GGA1 4
XC_GGA_XC_BEEFVDW 2(c)
XC_GGA_XC_EDF1 2(c)
XC_GGA_XC_HCTH_120 4
XC_GGA_XC_HCTH_147 4
XC_GGA_XC_HCTH_407 4
XC_GGA_XC_HCTH_407P 4
XC_GGA_XC_HCTH_93 4
XC_GGA_XC_HCTH_P14 4
XC_GGA_XC_HCTH_P76 4
XC_GGA_XC_HLE16 4
XC_GGA_XC_KT1 2(c), 3
XC_GGA_XC_KT2 2(c), 3
XC_GGA_XC_MOHLYP 2(c)
XC_GGA_XC_MOHLYP2 4
XC_GGA_XC_MPWLYP1W 2(c), 4
XC_GGA_XC_OBLYP_D 4
XC_GGA_XC_OPBE_D 4
XC_GGA_XC_OPWLYP_D 4
XC_GGA_XC_PBE1W 2(c), 4
XC_GGA_XC_PBELYP1W 2(c), 4
XC_GGA_XC_TH1 1
XC_GGA_XC_TH_FL 2(c)
XC_GGA_XC_XLYP 2(c), 4
XC_MGGA_C_B88 2(a,b,c)
XC_MGGA_C_DLDF 2(a,b,c)
XC_MGGA_C_KCIS 2(a,b,c)
XC_MGGA_C_M05 2(a,b,c)
XC_MGGA_C_M05_2X 2(a,b,c)
XC_MGGA_C_M06 2(a,b,c)
XC_MGGA_C_M06_2X 2(a,b,c)
XC_MGGA_C_M06_HF 2(a,b,c)
XC_MGGA_C_M06_L 2(a,b,c)
XC_MGGA_C_PKZB 2(a,b,c)
XC_MGGA_C_REVTPSS 2(a,b,c)
XC_MGGA_C_TPSS 2(a,b,c)
XC_MGGA_C_TPSSLOC 2(a,b,c)
XC_MGGA_X_M11 2(b,c)
XC_MGGA_X_M11_L 2(b,c)
XC_MGGA_X_MBEEF 2(c)
XC_MGGA_X_MBEEFVDW 2(c)
XC_MGGA_X_MK00B 2(c)
XC_MGGA_X_TM 5
XC_MGGA_X_VT84 2(c)
XC_MGGA_XC_B97M_V 2(c)
XC_MGGA_XC_OTPSS_D 2(a,b,c)
XC_MGGA_XC_TPSSLYP1W 2(c)