diff --git a/data/BASIS_SET b/data/BASIS_SET index 01635d8752..bef91cac74 100644 --- a/data/BASIS_SET +++ b/data/BASIS_SET @@ -2392,6 +2392,16 @@ H DZVP-GTH-PADE-CONFINED 0.1658235797 -0.5531027153 1.0000000000 2 1 1 1 1 0.7000000000 1.0000000000 +### DEB +H MAO-PRIM + 2 + 1 0 0 4 4 + 8.3744350009 1.0000000000 0.0000000000 0.0000000000 0.0000000000 + 1.8058681460 0.0000000000 1.0000000000 0.0000000000 0.0000000000 + 0.4852531032 0.0000000000 0.0000000000 1.0000000000 0.0000000000 + 0.1658235797 0.0000000000 0.0000000000 0.0000000000 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 # He DZV-GTH-PADE 1 @@ -2524,6 +2534,21 @@ O DZVP-GTH-PADE 0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000 3 2 2 1 1 0.8000000000 1.0000000000 +####DEB +O MAO-PRIM + 3 + 1 0 0 4 4 + 8.3044042305 1.0000000000 0.0000000000 0.0000000000 0.0000000000 + 2.4579452461 0.0000000000 1.0000000000 0.0000000000 0.0000000000 + 0.7597363524 0.0000000000 0.0000000000 1.0000000000 0.0000000000 + 0.2136387585 0.0000000000 0.0000000000 0.0000000000 1.0000000000 + 2 1 1 4 4 + 8.3044042305 1.0000000000 0.0000000000 0.0000000000 0.0000000000 + 2.4579452461 0.0000000000 1.0000000000 0.0000000000 0.0000000000 + 0.7597363524 0.0000000000 0.0000000000 1.0000000000 0.0000000000 + 0.2136387585 0.0000000000 0.0000000000 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 # O DZVP-GTH-PADE-CONFINED 2 diff --git a/data/NLCC_POTENTIALS b/data/NLCC_POTENTIALS index 392dafcdd5..c91b8cdd3b 100644 --- a/data/NLCC_POTENTIALS +++ b/data/NLCC_POTENTIALS @@ -44,7 +44,7 @@ # # Calculation of c_core from values given in A. Willand et al. # -# c_core(CP2K) = 4Pi * (Z-Zion)/(SQRT(2Pi)*r_core)^3 +# c_core(CP2K) = c_core(Willand) * 4Pi * (Z-Zion)/(SQRT(2Pi)*r_core)^3 # ################################################################################ # @@ -76,6 +76,15 @@ C GTH-NLCC-PBE-q4 GTH-NLCC-PBE 2 0.30228391 1 9.57595383 0.36878252 1 -0.00996437 +Cl GTH-NLCC-PBE-q7 GTH-NLCC-PBE + 2 5 + 0.32000000 1 -0.27448290 + NLCC 1 + 0.42147846 1 31.2490172184 + 2 + 0.32659110 2 4.20335702 0.00000000 + 4.55651710 + 0.36756872 1 4.22907835 F GTH-NLCC-PBE-q7 GTH-NLCC-PBE 2 5 0.20610323 2 -19.86716500 2.79308907 diff --git a/src/subsys/external_potential_types.F b/src/subsys/external_potential_types.F index 3c053f754b..5bd7b6dcfc 100644 --- a/src/subsys/external_potential_types.F +++ b/src/subsys/external_potential_types.F @@ -1777,10 +1777,27 @@ CONTAINS c_val=TRIM(line_att)) END DO ELSE - CPABORT("") + CALL cp_abort(__LOCATION__, & + "Syntax error for <"// & + TRIM(element_symbol)// & + "> in the atomic potential <"// & + TRIM(potential_name)// & + "> potential file <"// & + TRIM(potential_file_name)//">: "// & + "Expected LPOT/NLCC/LSD keyword, got: <"// & + TRIM(line)//">") END IF ELSE - CPABORT("") + CALL parser_get_object(parser, line) + CALL cp_abort(__LOCATION__, & + "Syntax error for <"// & + TRIM(element_symbol)// & + "> in the atomic potential <"// & + TRIM(potential_name)// & + "> potential file <"// & + TRIM(potential_file_name)//">: "// & + "Expected LPOT/NLCC/LSD keyword or INTEGER, got: <"// & + TRIM(line)//">") END IF END DO END IF