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ebylaska 2022-04-05 09:22:45 -07:00
parent f01629acb5
commit 9c6a47f7fb
6 changed files with 240 additions and 20 deletions
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50
src/nwpw/libraryps/pspw_default/Gd
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@ -1,17 +1,22 @@
#
# $Id$
#
Comment: Gd pseudopotential parameters
Comment: Fitted 12-27-04 by E.J. Bylaska
Comment: Parameters somewhat based on Khein and Allens' TM database
Comment: Relativistic TM, quadratic semicore
Comment: Gadolinium pseudopotential parameters
Comment: Relativistic TM, quadratic semicore,P rojectors: 4f 5s 5p 5d 6s 6p
Comment: Fitted 04-02-22
Comment: by Eric Bylaska
Comment:
<comment> Parameterized Gd TM psp (4f5s5p5d6s6p projectors, 4/2/2022 by EJB) <end>
[lmax] 3
[locp] 0
[rlocal] 1.0
<atom>
[cutoff] 75.0
<atom>
Gd
64.00 157.000 11 4
64.00 157.25 9 4
1 0 2.00
2 0 2.00
2 1 6.00
@ -21,22 +26,27 @@ Comment: Relativistic TM, quadratic semicore
4 0 2.00
4 1 6.00
4 2 10.00
4 3 7,00
5 0 2.00
5 1 6.00
5 2 1.00
6 0 1.995
4 3 7.000
6 1 0.005
<end>
<solver> pauli <end>
<pseudopotential> troullier-martins <end>
<rcut>
0 2.9405709
1 3.4594365
2 2.6942033
3 2.8323400
5 2 1.0
<end>
<semicore> 2.56 <end>
<solver> pauli <end>
<pseudopotential> troullier-martins <end>
<rcut>
0 1.618000
1 1.828000
2 1.813000
3 1.403000
<end>
<kb_expansion>
0 2
1 2
3 2
<end>
<semicore> 0.900 <end>
<semicore_type> quadratic <end>
<linear> 1001 0.02 <end>
<screening_cut> 0.10 <end>

43
src/nwpw/libraryps/pspw_old/Eu Normal file
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@ -0,0 +1,43 @@
#
# $Id: Eu 19707 2010-10-29 17:59:36Z d3y133 $
#
Comment: Eu pseudopotential parameters
Comment: Fitted 11-23-16 by E.J. Bylaska
Comment: Parameters somewhat based on Khein and Allens' TM database
Comment: Relativistic TM, quadratic semicore
[lmax] 3
[locp] 0
[rlocal] 1.0
[cutoff] 50.0
<atom>
Eu
63.00 152.000 11 4
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
5 0 2.00
5 1 6.00
5 2 0.005
6 0 0.990
4 3 7.000
6 1 0.005
<end>
<solver> pauli <end>
<pseudopotential> troullier-martins <end>
<rcut>
0 2.9405709
1 3.4594365
2 2.6942033
3 1.2523400
<end>
<semicore> 2.06 <end>
<semicore_type> quadratic <end>
<linear> 1001 0.02 <end>

43
src/nwpw/libraryps/pspw_old/Eu.f_in_core Normal file
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@ -0,0 +1,43 @@
#
# $Id: Eu 19707 2010-10-29 17:59:36Z d3y133 $
#
Comment: Eu pseudopotential parameters - f in core
Comment: Fitted 11-23-16 by E.J. Bylaska
Comment: Relativistic TM, quadratic semicore
[lmax] 2
[locp] 0
[rlocal] 1.0
<atom>
Eu
63.00 152.000 12 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
5 0 2.00
5 1 6.00
4 3 7.000
5 2 0.005
6 0 0.990
6 1 0.005
<end>
<solver> pauli <end>
<pseudopotential> troullier-martins <end>
<rcut>
0 2.9405709
1 3.4594365
2 2.6942033
3 2.8323400
<end>
<semicore> 2.06 <end>
<semicore_type> quadratic <end>
<comment> Parameterized (11-24-16) Troullier-Martins psp - f in core <end>

42
src/nwpw/libraryps/pspw_old/Gd Normal file
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@ -0,0 +1,42 @@
#
# $Id$
#
Comment: Gd pseudopotential parameters
Comment: Fitted 12-27-04 by E.J. Bylaska
Comment: Parameters somewhat based on Khein and Allens' TM database
Comment: Relativistic TM, quadratic semicore
[lmax] 3
[locp] 0
[rlocal] 1.0
<atom>
Gd
64.00 157.000 11 4
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
5 0 2.00
5 1 6.00
5 2 1.00
6 0 1.995
4 3 7.000
6 1 0.005
<end>
<solver> pauli <end>
<pseudopotential> troullier-martins <end>
<rcut>
0 2.9405709
1 3.4594365
2 2.6942033
3 2.8323400
<end>
<semicore> 2.56 <end>
<semicore_type> quadratic <end>
<linear> 1001 0.02 <end>

38
src/nwpw/libraryps/pspw_old/Nb Normal file
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#
# $Id$
#
Comment: Nb pseudopotential parameters
Comment: Fitted 12-28-04
Comment: by E.J. Bylaska
Comment: relativistic TM, quadratic semicore
Comment: This potential NEEDS TESTING!!!!
[lmax] 2
[locp] 0
[rlocal] 1.0
<atom>
Nb
41.0 93.0 8 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
5 0 1.00
4 2 3.99
5 1 0.01
<end>
<solver> pauli <end>
<pseudopotential> troullier-martins <end>
<rcut>
0 2.8182005
1 3.3994115
2 2.5183299
<end>
<semicore> 2.02 <end>
<semicore_type> quadratic <end>

44
src/nwpw/libraryps/pspw_old/Sm Normal file
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#
# $Id: Sm 19707 2010-10-29 17:59:36Z d3y133 $
#
Comment: Sm pseudopotential parameters
Comment: Fitted 2-23-20 by E.J. Bylaska
Comment: Parameters somewhat based on Khein and Allens' TM database
Comment: Relativistic TM, quadratic semicore
[lmax] 3
[locp] 0
[rlocal] 1.0
[cutoff] 50.0
<atom>
Sm
62.00 150.000 11 4
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
5 0 2.00
5 1 6.00
5 2 0.005
6 0 0.990
4 3 6.000
6 1 0.005
<end>
<solver> pauli <end>
<pseudopotential> troullier-martins <end>
<rcut>
0 2.9405709
1 3.4594365
2 2.6942033
3 1.2200400
<end>
<semicore> 2.06 <end>
<semicore_type> quadratic <end>
<linear> 1001 0.02 <end>