diff --git a/src/nwpw/libraryps/pspw_default/Yb b/src/nwpw/libraryps/pspw_default/Yb new file mode 100644 index 0000000000..4403e079ba --- /dev/null +++ b/src/nwpw/libraryps/pspw_default/Yb @@ -0,0 +1,49 @@ +# +# $Id$ +# +Comment: Yb pseudopotential parameters +Comment: Relativistic TM, quadratic semicore +Comment: Fitted 03-31-22 +Comment: by Eric Bylaska + + Parameterized (E. Bylaska 3-31-22) TM psp + +[lmax] 3 +[locp] 0 +[rlocal] 1.0 +[cutoff] 75.0 + + + Yb + 70.00 173.054 9 3 + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + + pauli + troullier-martins + +0 1.618000 +1 1.828000 +2 1.213000 +3 1.203000 + + +0 2 +1 2 + + 0.800 + quadratic + + 0.10 + +