From 9c6a47f7fbd57e32e3dca0ab4a17f340fe2ffe4e Mon Sep 17 00:00:00 2001 From: ebylaska Date: Tue, 5 Apr 2022 09:22:45 -0700 Subject: [PATCH] ...EJB --- src/nwpw/libraryps/pspw_default/Gd | 50 ++++++++++++++---------- src/nwpw/libraryps/pspw_old/Eu | 43 ++++++++++++++++++++ src/nwpw/libraryps/pspw_old/Eu.f_in_core | 43 ++++++++++++++++++++ src/nwpw/libraryps/pspw_old/Gd | 42 ++++++++++++++++++++ src/nwpw/libraryps/pspw_old/Nb | 38 ++++++++++++++++++ src/nwpw/libraryps/pspw_old/Sm | 44 +++++++++++++++++++++ 6 files changed, 240 insertions(+), 20 deletions(-) create mode 100644 src/nwpw/libraryps/pspw_old/Eu create mode 100644 src/nwpw/libraryps/pspw_old/Eu.f_in_core create mode 100644 src/nwpw/libraryps/pspw_old/Gd create mode 100644 src/nwpw/libraryps/pspw_old/Nb create mode 100644 src/nwpw/libraryps/pspw_old/Sm diff --git a/src/nwpw/libraryps/pspw_default/Gd b/src/nwpw/libraryps/pspw_default/Gd index f71c06370c..b5b4e11caa 100644 --- a/src/nwpw/libraryps/pspw_default/Gd +++ b/src/nwpw/libraryps/pspw_default/Gd @@ -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: + + Parameterized Gd TM psp (4f5s5p5d6s6p projectors, 4/2/2022 by EJB) [lmax] 3 [locp] 0 [rlocal] 1.0 - +[cutoff] 75.0 + + 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 - - pauli - troullier-martins - - 0 2.9405709 - 1 3.4594365 - 2 2.6942033 - 3 2.8323400 + 5 2 1.0 - 2.56 + pauli + troullier-martins + +0 1.618000 +1 1.828000 +2 1.813000 +3 1.403000 + + +0 2 +1 2 +3 2 + + 0.900 quadratic - 1001 0.02 + + 0.10 + diff --git a/src/nwpw/libraryps/pspw_old/Eu b/src/nwpw/libraryps/pspw_old/Eu new file mode 100644 index 0000000000..6134a37d25 --- /dev/null +++ b/src/nwpw/libraryps/pspw_old/Eu @@ -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 + + + 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 + + pauli + troullier-martins + + 0 2.9405709 + 1 3.4594365 + 2 2.6942033 + 3 1.2523400 + + 2.06 + quadratic + 1001 0.02 diff --git a/src/nwpw/libraryps/pspw_old/Eu.f_in_core b/src/nwpw/libraryps/pspw_old/Eu.f_in_core new file mode 100644 index 0000000000..0156432749 --- /dev/null +++ b/src/nwpw/libraryps/pspw_old/Eu.f_in_core @@ -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 + + 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 + + pauli + troullier-martins + + 0 2.9405709 + 1 3.4594365 + 2 2.6942033 + 3 2.8323400 + + 2.06 + quadratic + + Parameterized (11-24-16) Troullier-Martins psp - f in core + + diff --git a/src/nwpw/libraryps/pspw_old/Gd b/src/nwpw/libraryps/pspw_old/Gd new file mode 100644 index 0000000000..f71c06370c --- /dev/null +++ b/src/nwpw/libraryps/pspw_old/Gd @@ -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 + + 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 + + pauli + troullier-martins + + 0 2.9405709 + 1 3.4594365 + 2 2.6942033 + 3 2.8323400 + + 2.56 + quadratic + 1001 0.02 + diff --git a/src/nwpw/libraryps/pspw_old/Nb b/src/nwpw/libraryps/pspw_old/Nb new file mode 100644 index 0000000000..ab4b843550 --- /dev/null +++ b/src/nwpw/libraryps/pspw_old/Nb @@ -0,0 +1,38 @@ +# +# $Id$ +# +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 + +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 + + pauli + troullier-martins + + 0 2.8182005 + 1 3.3994115 + 2 2.5183299 + + + 2.02 + quadratic diff --git a/src/nwpw/libraryps/pspw_old/Sm b/src/nwpw/libraryps/pspw_old/Sm new file mode 100644 index 0000000000..34d5f73299 --- /dev/null +++ b/src/nwpw/libraryps/pspw_old/Sm @@ -0,0 +1,44 @@ +# +# $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 + + + 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 + + pauli + troullier-martins + + 0 2.9405709 + 1 3.4594365 + 2 2.6942033 + 3 1.2200400 + + 2.06 + quadratic + 1001 0.02 +