!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #info ./psgen ncpp 21:50:38 oct 11 2026 dani fhi pseudopotential tool fhipp - version rev270603B chemical symbol Ca nuclear charge 20.00 total charge 0.00 number of core states 5 number of valence states 1 exchange-correlation model 6 GGA Perdew/Burke/Ernzerhof scalar-relativistic mode parameters radial mesh 511 1.024700 0.312500E-03 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 6 0.00 ! iexc , exmix 2 ! nshells 1 2 ! L values 2.00000 ! Z val 1.27446687 ! alpha 2.61 ! Rcutoff 749 0.0000000E+00 65.14155 4.1959453E-03 65.15572 8.3918907E-03 65.17097 1.2587836E-02 65.18861 1.6783781E-02 65.20876 2.0979727E-02 65.22939 2.5175672E-02 65.24796 2.9371617E-02 65.26354 3.3567563E-02 65.27344 3.7763510E-02 65.27574 4.1959453E-02 65.26900 4.6155401E-02 65.25069 5.0351344E-02 65.21942 5.4547291E-02 65.17400 5.8743235E-02 65.11330 6.2939182E-02 65.03643 6.7135125E-02 64.94310 7.1331076E-02 64.83308 7.5527020E-02 64.70702 7.9722963E-02 64.56534 8.3918907E-02 64.40921 8.8114858E-02 64.24022 9.2310801E-02 64.05957 9.6506745E-02 63.86930 0.1007027 63.67142 0.1048986 63.46761 0.1090946 63.25990 0.1132905 63.05021 0.1174865 62.84023 0.1216824 62.63164 0.1258784 62.42593 0.1300743 62.22424 0.1342703 62.02790 0.1384662 61.83744 0.1426622 61.65376 0.1468581 61.47736 0.1510540 61.30827 0.1552500 61.14680 0.1594459 60.99287 0.1636419 60.84619 0.1678378 60.70659 0.1720338 60.57352 0.1762297 60.44662 0.1804257 60.32538 0.1846216 60.20922 0.1888175 60.09746 0.1930135 59.98962 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