diff --git a/src/nwpw/libraryps/paw_default/Dy b/src/nwpw/libraryps/paw_default/Dy new file mode 100644 index 0000000000..6f712b76b0 --- /dev/null +++ b/src/nwpw/libraryps/paw_default/Dy @@ -0,0 +1,67 @@ +Comment: +Comment: PAW basis set generation file for Dysprosium +Comment: Fitted 04-02-22 +Comment: by Eric Bylaska +Comment: + +[psp_type] 4 +[cutoff] 60.0 + + Parameterized Dy paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) + + 66.0 + +13 2 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 9.98 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 0.02 + 6 1 0.00 + 5 3 0.00 1.00 + 6 2 0.00 1.00 + 7 0 0.00 1.00 + + +pauli + + +25.0 3000 0.002 + + +2.0 + + +7 +4 3 1.800 +5 0 1.400 +5 1 1.571 +5 2 2.400 +5 3 2.400 +6 0 2.400 +6 1 2.400 + + 1.2 + 3.0 + 1.8 + on + vanderbilt + + + +4 +0 -5.5 0 1.2 300 +1 -5.5 0 1.2 300 +2 -5.5 0 1.2 300 +3 -5.5 0 1.2 300 + + diff --git a/src/nwpw/libraryps/paw_default/Er b/src/nwpw/libraryps/paw_default/Er index b7bdfab5ca..916dfb8fd1 100644 --- a/src/nwpw/libraryps/paw_default/Er +++ b/src/nwpw/libraryps/paw_default/Er @@ -56,9 +56,6 @@ pauli on vanderbilt - -25.0 5000 0.002 - 4 0 -5.5 0 1.2 300 diff --git a/src/nwpw/libraryps/paw_default/Eu b/src/nwpw/libraryps/paw_default/Eu index 0deed6c7f7..6ca7ddef86 100644 --- a/src/nwpw/libraryps/paw_default/Eu +++ b/src/nwpw/libraryps/paw_default/Eu @@ -1,14 +1,17 @@ Comment: Comment: PAW basis set generation file for Europium +Comment: Fitted 04-04-22 +Comment: by Eric Bylaska Comment: -Comment: potential generated on Mon May 25 22:37:27 PDT 2020 [psp_type] 4 [cutoff] 60.0 + Parameterized Eu paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) + 63.0 -13 1 4 +13 2 3 1 0 2.00 2 0 2.00 2 1 6.00 @@ -22,15 +25,21 @@ Comment: potential generated on Mon May 25 22:37:27 PDT 2020 5 0 2.00 5 1 6.00 6 0 2.00 + 6 1 0.00 5 2 0.00 5 3 0.00 1.00 - 6 1 0.00 1.00 6 2 0.00 1.00 7 0 0.00 1.00 pauli + +25.0 3000 0.002 + + +2.0 + 7 4 3 1.800 @@ -38,19 +47,16 @@ pauli 5 1 1.571 5 2 2.400 5 3 2.400 -6 0 1.800 +6 0 2.400 6 1 2.400 - - -2.0 - 1.2 - +4.5 - 1.0 + 3.0 + 1.8 on vanderbilt + 4 0 -5.5 0 1.2 300 @@ -58,3 +64,4 @@ pauli 2 -5.5 0 1.2 300 3 -5.5 0 1.2 300 + diff --git a/src/nwpw/libraryps/paw_default/Gd b/src/nwpw/libraryps/paw_default/Gd new file mode 100644 index 0000000000..a273ad332f --- /dev/null +++ b/src/nwpw/libraryps/paw_default/Gd @@ -0,0 +1,67 @@ +Comment: +Comment: PAW basis set generation file for Gadolinium +Comment: Fitted 04-02-22 +Comment: by Eric Bylaska +Comment: + +[psp_type] 4 +[cutoff] 60.0 + + Parameterized Gd paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) + + 64.0 + +13 2 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 8.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 6 1 0.00 + 5 2 0.00 + 5 3 0.00 1.00 + 6 2 0.00 1.00 + 7 0 0.00 1.00 + + +pauli + + +25.0 3000 0.002 + + +2.0 + + +7 +4 3 1.800 +5 0 1.400 +5 1 1.571 +5 2 2.400 +5 3 2.400 +6 0 2.400 +6 1 2.400 + + 1.2 + 3.0 + 1.8 + on + vanderbilt + + + +4 +0 -5.5 0 1.2 300 +1 -5.5 0 1.2 300 +2 -5.5 0 1.2 300 +3 -5.5 0 1.2 300 + + diff --git a/src/nwpw/libraryps/paw_default/Ho b/src/nwpw/libraryps/paw_default/Ho index 7580068bf3..d4a3033c22 100644 --- a/src/nwpw/libraryps/paw_default/Ho +++ b/src/nwpw/libraryps/paw_default/Ho @@ -56,9 +56,6 @@ pauli on vanderbilt - -25.0 5000 0.002 - 4 0 -5.5 0 1.2 300 diff --git a/src/nwpw/libraryps/paw_default/Nd b/src/nwpw/libraryps/paw_default/Nd index 2ea3580f25..021163793e 100644 --- a/src/nwpw/libraryps/paw_default/Nd +++ b/src/nwpw/libraryps/paw_default/Nd @@ -34,6 +34,9 @@ Comment: pauli + +25.0 3000 0.002 + 7 4 3 1.800 diff --git a/src/nwpw/libraryps/paw_default/Pm b/src/nwpw/libraryps/paw_default/Pm new file mode 100644 index 0000000000..c18ad70bc4 --- /dev/null +++ b/src/nwpw/libraryps/paw_default/Pm @@ -0,0 +1,66 @@ +Comment: +Comment: PAW basis set generation file for Promethium +Comment: Fitted 04-03-22 +Comment: by Eric Bylaska +Comment: + +[psp_type] 4 +[cutoff] 60.0 + + Parameterized Pm paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) + + 61.0 + +13 2 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 5.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 6 1 0.00 + 5 2 0.00 + 5 3 0.00 1.00 + 6 2 0.00 1.00 + 7 0 0.00 1.00 + + +pauli + + +25.0 3000 0.002 + + +7 +4 3 1.800 +5 0 1.400 +5 1 1.571 +5 2 2.400 +5 3 2.400 +6 0 1.800 +6 1 2.400 + + + +2.0 + + 1.2 + 3.00 + 1.8 + on + vanderbilt + + +4 +0 -5.5 0 1.2 300 +1 -5.5 0 1.2 300 +2 -5.5 0 1.2 300 +3 -5.5 0 1.2 300 + diff --git a/src/nwpw/libraryps/paw_default/Pr b/src/nwpw/libraryps/paw_default/Pr new file mode 100644 index 0000000000..cf21d3bdae --- /dev/null +++ b/src/nwpw/libraryps/paw_default/Pr @@ -0,0 +1,65 @@ +Comment: +Comment: PAW basis set generation file for Praseodymium +Comment: Fitted 04-04-22 +Comment: by Eric Bylaska +Comment: + +[psp_type] 4 +[cutoff] 60.0 + + Parameterized Pr paw (4f5s5p5d5f6s6p projectors, 4/4/2022 by EJB) + + 59.0 + +13 2 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 3.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 6 1 0.00 + 5 2 0.00 + 5 3 0.00 1.00 + 6 2 0.00 1.00 + 7 0 0.00 1.00 + + +pauli + + +25.0 3000 0.002 + + +7 +4 3 1.800 +5 0 1.400 +5 1 1.571 +5 2 2.400 +5 3 2.400 +6 0 1.800 +6 1 2.400 + + +2.0 + + 1.2 + 3.00 + 1.8 + on + vanderbilt + + +4 +0 -5.5 0 1.2 300 +1 -5.5 0 1.2 300 +2 -5.5 0 1.2 300 +3 -5.5 0 1.2 300 + diff --git a/src/nwpw/libraryps/paw_default/Sm b/src/nwpw/libraryps/paw_default/Sm new file mode 100644 index 0000000000..0dc38cf0dc --- /dev/null +++ b/src/nwpw/libraryps/paw_default/Sm @@ -0,0 +1,65 @@ +Comment: +Comment: PAW basis set generation file for Samarium +Comment: Fitted 04-03-22 +Comment: by Eric Bylaska +Comment: + +[psp_type] 4 +[cutoff] 60.0 + + Parameterized Sm paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) + + 62.0 + +13 2 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 6.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 6 1 0.00 + 5 2 0.00 + 5 3 0.00 1.00 + 6 2 0.00 1.00 + 7 0 0.00 1.00 + + +pauli + + +25.0 3000 0.002 + + +7 +4 3 1.800 +5 0 1.400 +5 1 1.571 +5 2 2.400 +5 3 2.400 +6 0 1.800 +6 1 2.400 + + +2.0 + + 1.2 + 3.00 + 1.8 + on + vanderbilt + + +4 +0 -5.5 0 1.2 300 +1 -5.5 0 1.2 300 +2 -5.5 0 1.2 300 +3 -5.5 0 1.2 300 + diff --git a/src/nwpw/libraryps/paw_default/Tb b/src/nwpw/libraryps/paw_default/Tb new file mode 100644 index 0000000000..fe73d23a08 --- /dev/null +++ b/src/nwpw/libraryps/paw_default/Tb @@ -0,0 +1,67 @@ +Comment: +Comment: PAW basis set generation file for Terbium +Comment: Fitted 04-02-22 +Comment: by Eric Bylaska +Comment: + +[psp_type] 4 +[cutoff] 60.0 + + Parameterized Tb paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) + + 65.0 + +13 2 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 9.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 6 1 0.00 + 5 2 0.00 + 5 3 0.00 1.00 + 6 2 0.00 1.00 + 7 0 0.00 1.00 + + +pauli + + +25.0 3000 0.002 + + +2.0 + + +7 +4 3 1.800 +5 0 1.400 +5 1 1.571 +5 2 2.400 +5 3 2.400 +6 0 2.400 +6 1 2.400 + + 1.2 + 3.0 + 1.8 + on + vanderbilt + + + +4 +0 -5.5 0 1.2 300 +1 -5.5 0 1.2 300 +2 -5.5 0 1.2 300 +3 -5.5 0 1.2 300 + + diff --git a/src/nwpw/libraryps/paw_default/Tm b/src/nwpw/libraryps/paw_default/Tm index 5950da592e..77da281c03 100644 --- a/src/nwpw/libraryps/paw_default/Tm +++ b/src/nwpw/libraryps/paw_default/Tm @@ -56,9 +56,6 @@ pauli on vanderbilt - -25.0 5000 0.002 - 4 0 -5.5 0 1.2 300 diff --git a/src/nwpw/libraryps/paw_default/Yb b/src/nwpw/libraryps/paw_default/Yb index 02926938d6..438ca77fb8 100644 --- a/src/nwpw/libraryps/paw_default/Yb +++ b/src/nwpw/libraryps/paw_default/Yb @@ -56,9 +56,6 @@ pauli on vanderbilt - -25.0 5000 0.002 - 4 0 -5.5 0 1.2 300 diff --git a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_pauli.c b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_pauli.c index e37832404d..c065989740 100644 --- a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_pauli.c +++ b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_pauli.c @@ -57,7 +57,7 @@ uprime[]; fss,gamma, L2,L0, r2, - sum, a, scale, m1scale, + sum, a,aa, scale, m1scale, uout,upout,upin, *r, *f_upp, @@ -221,7 +221,12 @@ uprime[]; if ((Ninf+5) > Ngrid) Ninf = Ngrid - 5; /* define boundry near infinity */ - a = sqrt( L2/(r[Ninf]*r[Ninf]) + 2.0*(v[Ninf]-E) ); + aa = ( L2/(r[Ninf]*r[Ninf]) + 2.0*(v[Ninf]-E) ); + if (aa>=0.0) + a = sqrt( L2/(r[Ninf]*r[Ninf]) + 2.0*(v[Ninf]-E) ); + else + a = 0.0; + for (i=Ninf; i<=(Ninf+4); ++i) { u[i] = exp(-a*(r[i]-r[Ninf])); @@ -248,7 +253,15 @@ uprime[]; } /* make the outside u, match the inside u */ - scale = uout/u[match]; + if (match>Ninf) + { + scale = uout/u[Ninf]; + } + else + { + scale = uout/u[match]; + } + for (i=match; i<=Ninf; ++i) { u[i] = scale*u[i]; @@ -302,6 +315,7 @@ uprime[]; if ( (E > Emax) || (E < Emin)) E = 0.5*(Emin+Emax); + } /* nodes ok */ } /* while */