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adding Lanthanide paw potentials...EJB

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This commit is contained in:
ebylaska 2022-04-04 17:09:06 -07:00
parent 2c30bac2b7
commit abdc57e61e
13 changed files with 434 additions and 25 deletions
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67
src/nwpw/libraryps/paw_default/Dy Normal file
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@ -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
<comment> Parameterized Dy paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) <end>
<atom_charge> 66.0
<orbitals>
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
<solver>
pauli
<grid>
25.0 3000 0.002
<atomic_sphere_radius>
2.0
<paw_basis>
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
<ref_potential_matching_radius> 1.2
<ref_potential_at_zero> 3.0
<compensation_charge_radius> 1.8
<nodal_constraint> on
<projector_method> vanderbilt
<scattering_test>
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

3
src/nwpw/libraryps/paw_default/Er
View file

@ -56,9 +56,6 @@ pauli
<nodal_constraint> on
<projector_method> vanderbilt
<grid>
25.0 5000 0.002
<scattering_test>
4
0 -5.5 0 1.2 300

27
src/nwpw/libraryps/paw_default/Eu
View file

@ -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
<comment> Parameterized Eu paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) <end>
<atom_charge> 63.0
<orbitals>
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
<solver>
pauli
<grid>
25.0 3000 0.002
<atomic_sphere_radius>
2.0
<paw_basis>
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
<atomic_sphere_radius>
2.0
<ref_potential_matching_radius> 1.2
<ref_potential_at_zero> +4.5
<compensation_charge_radius> 1.0
<ref_potential_at_zero> 3.0
<compensation_charge_radius> 1.8
<nodal_constraint> on
<projector_method> vanderbilt
<scattering_test>
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

67
src/nwpw/libraryps/paw_default/Gd Normal file
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@ -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
<comment> Parameterized Gd paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) <end>
<atom_charge> 64.0
<orbitals>
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
<solver>
pauli
<grid>
25.0 3000 0.002
<atomic_sphere_radius>
2.0
<paw_basis>
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
<ref_potential_matching_radius> 1.2
<ref_potential_at_zero> 3.0
<compensation_charge_radius> 1.8
<nodal_constraint> on
<projector_method> vanderbilt
<scattering_test>
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

3
src/nwpw/libraryps/paw_default/Ho
View file

@ -56,9 +56,6 @@ pauli
<nodal_constraint> on
<projector_method> vanderbilt
<grid>
25.0 5000 0.002
<scattering_test>
4
0 -5.5 0 1.2 300

3
src/nwpw/libraryps/paw_default/Nd
View file

@ -34,6 +34,9 @@ Comment:
<solver>
pauli
<grid>
25.0 3000 0.002
<paw_basis>
7
4 3 1.800

66
src/nwpw/libraryps/paw_default/Pm Normal file
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@ -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
<comment> Parameterized Pm paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) <end>
<atom_charge> 61.0
<orbitals>
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
<solver>
pauli
<grid>
25.0 3000 0.002
<paw_basis>
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
<atomic_sphere_radius>
2.0
<ref_potential_matching_radius> 1.2
<ref_potential_at_zero> 3.00
<compensation_charge_radius> 1.8
<nodal_constraint> on
<projector_method> vanderbilt
<scattering_test>
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

65
src/nwpw/libraryps/paw_default/Pr Normal file
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@ -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
<comment> Parameterized Pr paw (4f5s5p5d5f6s6p projectors, 4/4/2022 by EJB) <end>
<atom_charge> 59.0
<orbitals>
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
<solver>
pauli
<grid>
25.0 3000 0.002
<paw_basis>
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
<atomic_sphere_radius>
2.0
<ref_potential_matching_radius> 1.2
<ref_potential_at_zero> 3.00
<compensation_charge_radius> 1.8
<nodal_constraint> on
<projector_method> vanderbilt
<scattering_test>
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

65
src/nwpw/libraryps/paw_default/Sm Normal file
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@ -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
<comment> Parameterized Sm paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) <end>
<atom_charge> 62.0
<orbitals>
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
<solver>
pauli
<grid>
25.0 3000 0.002
<paw_basis>
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
<atomic_sphere_radius>
2.0
<ref_potential_matching_radius> 1.2
<ref_potential_at_zero> 3.00
<compensation_charge_radius> 1.8
<nodal_constraint> on
<projector_method> vanderbilt
<scattering_test>
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

67
src/nwpw/libraryps/paw_default/Tb Normal file
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@ -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
<comment> Parameterized Tb paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) <end>
<atom_charge> 65.0
<orbitals>
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
<solver>
pauli
<grid>
25.0 3000 0.002
<atomic_sphere_radius>
2.0
<paw_basis>
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
<ref_potential_matching_radius> 1.2
<ref_potential_at_zero> 3.0
<compensation_charge_radius> 1.8
<nodal_constraint> on
<projector_method> vanderbilt
<scattering_test>
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

3
src/nwpw/libraryps/paw_default/Tm
View file

@ -56,9 +56,6 @@ pauli
<nodal_constraint> on
<projector_method> vanderbilt
<grid>
25.0 5000 0.002
<scattering_test>
4
0 -5.5 0 1.2 300

3
src/nwpw/libraryps/paw_default/Yb
View file

@ -56,9 +56,6 @@ pauli
<nodal_constraint> on
<projector_method> vanderbilt
<grid>
25.0 5000 0.002
<scattering_test>
4
0 -5.5 0 1.2 300

20
src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_pauli.c
View file

@ -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 */