diff --git a/data/GTH_POTENTIALS b/data/GTH_POTENTIALS index f35d3702fb..73dee99a2b 100644 --- a/data/GTH_POTENTIALS +++ b/data/GTH_POTENTIALS @@ -13,7 +13,7 @@ # - Automatic update (16.12.2003, MK) # - PBE GTH-PPs for the Lanthanides added (30.11.2012, MK) # - Set default GTH PPs (12.08.2016, MK) -# - Last update (26.06.2023, MK) +# - Last update (02.04.2024, MK) # # Literature: - S. Goedecker, M. Teter, and J. Hutter, # Phys. Rev. B 54, 1703 (1996) @@ -127,6 +127,13 @@ Na GTH-BLYP-q1 0.89412359 1 0.32941028 # Na GTH-BLYP-q9 GTH-BLYP + 3 6 + 0.18000000 2 -8.89736724 3.95542446 + 2 + 0.14032741 1 38.64061548 + 0.14772823 1 -7.58510197 +# +Na GTH-BLYP-q9_old 3 6 0.23396502 2 -2.68948346 -0.50947770 2 @@ -790,6 +797,13 @@ Na GTH-BP-q1 0.87531990 1 0.49722485 # Na GTH-BP-q9 GTH-BP + 3 6 + 0.18000000 2 -8.85742877 3.94154982 + 2 + 0.14021499 1 38.68824949 + 0.14800365 1 -7.53706805 +# +Na GTH-BP-q9_old 3 6 0.21033221 2 1.69258850 0.50357981 2 @@ -1283,6 +1297,13 @@ Na GTH-PADE-q1 GTH-LDA-q1 0.85711928 1 0.47113258 # Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA + 3 6 + 0.18000000 2 -8.85370596 3.96307828 + 2 + 0.14013284 1 38.78472127 + 0.14830373 1 -7.64734059 +# +Na GTH-PADE-q9_old GTH-LDA-q9_old 3 6 0.24631780 2 -7.54559253 1.12599671 2 @@ -3048,6 +3069,13 @@ Na GTH-PBE-q1 0.88846911 1 0.50929900 # Na GTH-PBE-q9 GTH-PBE + 3 6 + 0.18000000 2 -8.87992393 3.94443828 + 2 + 0.14024412 1 38.69439882 + 0.14800396 1 -7.53326705 +# +Na GTH-PBE-q9_old 3 6 0.23652322 2 0.29510499 -0.91388488 2 @@ -4513,7 +4541,7 @@ Lr GTH-PBE-q43 # ################################################################################ # -B GTH-PBESol-q3 GTH-PBESol +B GTH-PBESOL-q3 2 1 0.42188166 2 -5.99194495 0.94658199 2 diff --git a/data/GTH_SOC_POTENTIALS b/data/GTH_SOC_POTENTIALS index e4b47cb71c..a21b0e773a 100644 --- a/data/GTH_SOC_POTENTIALS +++ b/data/GTH_SOC_POTENTIALS @@ -8,7 +8,7 @@ # ----------------------------------------------------- # # History: - Creation (26.06.2023, Matthias Krack) -# - Last update (30.06.2023, MK) +# - Last update (02.04.2024, MK) # # Literature: - S. Goedecker, M. Teter, and J. Hutter, # Phys. Rev. B 54, 1703 (1996) @@ -133,6 +133,14 @@ Na GTH-BLYP-q1 0.00216182 # Na GTH-BLYP-q9 GTH-BLYP + 3 6 + 0.18000000 2 -8.89736724 3.95542446 + 2 SOC + 0.14032741 1 38.64061548 + 0.14772823 1 -7.58510197 + 0.03191433 +# +Na GTH-BLYP-q9_old 3 6 0.23396502 2 -2.68948346 -0.50947770 2 SOC @@ -999,6 +1007,14 @@ Na GTH-BP-q1 0.00229808 # Na GTH-BP-q9 GTH-BP + 3 6 + 0.18000000 2 -8.85742877 3.94154982 + 2 SOC + 0.14021499 1 38.68824949 + 0.14800365 1 -7.53706805 + 0.03171192 +# +Na GTH-BP-q9_old 3 6 0.21033221 2 1.69258850 0.50357981 2 SOC @@ -1611,6 +1627,14 @@ Na GTH-PADE-q1 GTH-LDA-q1 0.00262341 # Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA + 3 6 + 0.18000000 2 -8.85370596 3.96307828 + 2 SOC + 0.14013284 1 38.78472127 + 0.14830373 1 -7.64734059 + 0.03137689 +# +Na GTH-PADE-q9_old GTH-LDA-q9_old 3 6 0.24631780 2 -7.54559253 1.12599671 2 SOC @@ -4017,6 +4041,14 @@ Na GTH-PBE-q1 0.00191745 # Na GTH-PBE-q9 GTH-PBE + 3 6 + 0.18000000 2 -8.87992393 3.94443828 + 2 SOC + 0.14024412 1 38.69439882 + 0.14800396 1 -7.53326705 + 0.03168706 +# +Na GTH-PBE-q9_old 3 6 0.23652322 2 0.29510499 -0.91388488 2 SOC @@ -6058,7 +6090,7 @@ Lr GTH-PBE-q43 # ################################################################################ # -B GTH-PBESol-q3 GTH-PBESol +B GTH-PBESOL-q3 2 1 0.42188166 2 -5.99194495 0.94658199 2 SOC diff --git a/data/POTENTIAL b/data/POTENTIAL index e919940de3..97cc1eca88 100644 --- a/data/POTENTIAL +++ b/data/POTENTIAL @@ -13,7 +13,7 @@ # - Automatic update (16.12.2003, MK) # - PBE GTH-PPs for the Lanthanides added (30.11.2012, MK) # - Set default GTH PPs (12.08.2016, MK) -# - Last update (26.06.2023, MK) +# - Last update (02.04.2024, MK) # # Literature: - S. Goedecker, M. Teter, and J. Hutter, # Phys. Rev. B 54, 1703 (1996) @@ -127,6 +127,13 @@ Na GTH-BLYP-q1 0.89412359 1 0.32941028 # Na GTH-BLYP-q9 GTH-BLYP + 3 6 + 0.18000000 2 -8.89736724 3.95542446 + 2 + 0.14032741 1 38.64061548 + 0.14772823 1 -7.58510197 +# +Na GTH-BLYP-q9_old 3 6 0.23396502 2 -2.68948346 -0.50947770 2 @@ -790,6 +797,13 @@ Na GTH-BP-q1 0.87531990 1 0.49722485 # Na GTH-BP-q9 GTH-BP + 3 6 + 0.18000000 2 -8.85742877 3.94154982 + 2 + 0.14021499 1 38.68824949 + 0.14800365 1 -7.53706805 +# +Na GTH-BP-q9_old 3 6 0.21033221 2 1.69258850 0.50357981 2 @@ -1283,6 +1297,13 @@ Na GTH-PADE-q1 GTH-LDA-q1 0.85711928 1 0.47113258 # Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA + 3 6 + 0.18000000 2 -8.85370596 3.96307828 + 2 + 0.14013284 1 38.78472127 + 0.14830373 1 -7.64734059 +# +Na GTH-PADE-q9_old GTH-LDA-q9_old 3 6 0.24631780 2 -7.54559253 1.12599671 2 @@ -3048,6 +3069,13 @@ Na GTH-PBE-q1 0.88846911 1 0.50929900 # Na GTH-PBE-q9 GTH-PBE + 3 6 + 0.18000000 2 -8.87992393 3.94443828 + 2 + 0.14024412 1 38.69439882 + 0.14800396 1 -7.53326705 +# +Na GTH-PBE-q9_old 3 6 0.23652322 2 0.29510499 -0.91388488 2 @@ -4513,7 +4541,7 @@ Lr GTH-PBE-q43 # ################################################################################ # -B GTH-PBESol-q3 GTH-PBESol +B GTH-PBESOL-q3 2 1 0.42188166 2 -5.99194495 0.94658199 2 diff --git a/tests/QS/regtest-gapw_xc/Na_atom.inp b/tests/QS/regtest-gapw_xc/Na_atom.inp index 04657c52ac..44622dbe77 100644 --- a/tests/QS/regtest-gapw_xc/Na_atom.inp +++ b/tests/QS/regtest-gapw_xc/Na_atom.inp @@ -41,7 +41,9 @@ &END COORD &KIND Na BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q9 + # Old, unreliable GTH pseudopotential for Na-q9 + # only retained for compatibility reasons + POTENTIAL GTH-PADE-q9_old &END KIND &END SUBSYS &END FORCE_EVAL