From d681ac3cc4741fb5e80555be69f6b0696306e5a2 Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Mon, 24 Apr 2023 13:11:42 -0700 Subject: [PATCH] added mult table in comments for Lanthanide psps --- src/nwpw/libraryps/pspw_default/Ce | 12 ++++++++++++ src/nwpw/libraryps/pspw_default/Dy | 12 ++++++++++++ src/nwpw/libraryps/pspw_default/Er | 13 +++++++++++++ src/nwpw/libraryps/pspw_default/Gd | 12 ++++++++++++ src/nwpw/libraryps/pspw_default/Nd | 13 +++++++++++++ src/nwpw/libraryps/pspw_default/Sm | 12 ++++++++++++ src/nwpw/libraryps/pspw_default/Yb | 12 ++++++++++++ 7 files changed, 86 insertions(+) diff --git a/src/nwpw/libraryps/pspw_default/Ce b/src/nwpw/libraryps/pspw_default/Ce index 44cfb0d26d..5f605697fe 100644 --- a/src/nwpw/libraryps/pspw_default/Ce +++ b/src/nwpw/libraryps/pspw_default/Ce @@ -6,6 +6,18 @@ Comment: Relativistic TM, quadratic semicore,P rojectors: 4f 5s 5p 5d 6s 6p Comment: Fitted 04-07-22 Comment: by Eric Bylaska Comment: +Comment: Atomic Energies for Lanthanides +Comment: +Comment: Ecut = 80 Ry +Comment: Mult 1 Mult 3 Mult 5 Mult 7 Mult 9 Mult 11 +Comment: Ce -0.2155975912E+03 -0.2156388510E+03 -0.2153399708E+03 -0.2145166299E+03 -0.2142513504E+03 -0.2135953309E+03 +Comment: Nd -0.7141857740E+02 -0.7152474551E+02 -0.7157630076E+02 -0.7153063430E+02 -0.7089481562E+02 -0.7026964790E+02 +Comment: Sm -0.9141274579E+02 -0.9154593809E+02 -0.9158565232E+02 -0.9166627185E+02 -0.9161215107E+02 -0.9096503857E+02 +Comment: Gd -0.1193921203E+03 -0.1195387108E+03 -0.1195871955E+03 -0.1196802788E+03 -0.1196965670E+03 -0.1196601871E+03 +Comment: Dy -0.1527063612E+03 -0.1528594622E+03 -0.1529208714E+03 -0.1528745134E+03 -0.1528090095E+03 -0.1526167911E+03 +Comment: Er -0.1927724351E+03 -0.1928780974E+03 -0.1928413613E+03 -0.1927564204E+03 -0.1925299540E+03 -0.1920672508E+03 +Comment: Yb -0.2447113573E+03 -0.2446194633E+03 -0.2444926315E+03 -0.2442279806E+03 -0.2438000965E+03 -0.2431644830E+03 +Comment: Parameterized Ce TM psp (4f5s5p5d6s6p projectors, 4/7/2022 by EJB) diff --git a/src/nwpw/libraryps/pspw_default/Dy b/src/nwpw/libraryps/pspw_default/Dy index 71f61793f0..0d91e659e1 100644 --- a/src/nwpw/libraryps/pspw_default/Dy +++ b/src/nwpw/libraryps/pspw_default/Dy @@ -6,6 +6,18 @@ Comment: Relativistic TM, quadratic semicore,P rojectors: 4f 5s 5p 5d 6s 6p Comment: Fitted 04-02-22 Comment: by Eric Bylaska Comment: +Comment: Atomic Energies for Lanthanides +Comment: +Comment: Ecut = 80 Ry +Comment: Mult 1 Mult 3 Mult 5 Mult 7 Mult 9 Mult 11 +Comment: Ce -0.2155975912E+03 -0.2156388510E+03 -0.2153399708E+03 -0.2145166299E+03 -0.2142513504E+03 -0.2135953309E+03 +Comment: Nd -0.7141857740E+02 -0.7152474551E+02 -0.7157630076E+02 -0.7153063430E+02 -0.7089481562E+02 -0.7026964790E+02 +Comment: Sm -0.9141274579E+02 -0.9154593809E+02 -0.9158565232E+02 -0.9166627185E+02 -0.9161215107E+02 -0.9096503857E+02 +Comment: Gd -0.1193921203E+03 -0.1195387108E+03 -0.1195871955E+03 -0.1196802788E+03 -0.1196965670E+03 -0.1196601871E+03 +Comment: Dy -0.1527063612E+03 -0.1528594622E+03 -0.1529208714E+03 -0.1528745134E+03 -0.1528090095E+03 -0.1526167911E+03 +Comment: Er -0.1927724351E+03 -0.1928780974E+03 -0.1928413613E+03 -0.1927564204E+03 -0.1925299540E+03 -0.1920672508E+03 +Comment: Yb -0.2447113573E+03 -0.2446194633E+03 -0.2444926315E+03 -0.2442279806E+03 -0.2438000965E+03 -0.2431644830E+03 +Comment: Parameterized Dy TM psp (4f5s5p5d6s6p projectors, 4/2/2022 by EJB) diff --git a/src/nwpw/libraryps/pspw_default/Er b/src/nwpw/libraryps/pspw_default/Er index 46b589e16e..c47fab81ab 100644 --- a/src/nwpw/libraryps/pspw_default/Er +++ b/src/nwpw/libraryps/pspw_default/Er @@ -6,6 +6,19 @@ Comment: Relativistic TM, quadratic semicore,P rojectors: 4f 5s 5p 5d 6s 6p Comment: Fitted 04-02-22 Comment: by Eric Bylaska Comment: +Comment: Atomic Energies for Lanthanides +Comment: +Comment: Ecut = 80 Ry +Comment: Mult 1 Mult 3 Mult 5 Mult 7 Mult 9 Mult 11 +Comment: Ce -0.2155975912E+03 -0.2156388510E+03 -0.2153399708E+03 -0.2145166299E+03 -0.2142513504E+03 -0.2135953309E+03 +Comment: Nd -0.7141857740E+02 -0.7152474551E+02 -0.7157630076E+02 -0.7153063430E+02 -0.7089481562E+02 -0.7026964790E+02 +Comment: Sm -0.9141274579E+02 -0.9154593809E+02 -0.9158565232E+02 -0.9166627185E+02 -0.9161215107E+02 -0.9096503857E+02 +Comment: Gd -0.1193921203E+03 -0.1195387108E+03 -0.1195871955E+03 -0.1196802788E+03 -0.1196965670E+03 -0.1196601871E+03 +Comment: Dy -0.1527063612E+03 -0.1528594622E+03 -0.1529208714E+03 -0.1528745134E+03 -0.1528090095E+03 -0.1526167911E+03 +Comment: Er -0.1927724351E+03 -0.1928780974E+03 -0.1928413613E+03 -0.1927564204E+03 -0.1925299540E+03 -0.1920672508E+03 +Comment: Yb -0.2447113573E+03 -0.2446194633E+03 -0.2444926315E+03 -0.2442279806E+03 -0.2438000965E+03 -0.2431644830E+03 +Comment: + Parameterized Er TM psp (4f5s5p5d6s6p projectors, 4/2/2022 by EJB) diff --git a/src/nwpw/libraryps/pspw_default/Gd b/src/nwpw/libraryps/pspw_default/Gd index a7043ef571..09c34f55a7 100644 --- a/src/nwpw/libraryps/pspw_default/Gd +++ b/src/nwpw/libraryps/pspw_default/Gd @@ -6,6 +6,18 @@ Comment: Relativistic TM, quadratic semicore,P rojectors: 4f 5s 5p 5d 6s 6p Comment: Fitted 04-06-22 Comment: by Eric Bylaska Comment: +Comment: Atomic Energies for Lanthanides +Comment: +Comment: Ecut = 80 Ry +Comment: Mult 1 Mult 3 Mult 5 Mult 7 Mult 9 Mult 11 +Comment: Ce -0.2155975912E+03 -0.2156388510E+03 -0.2153399708E+03 -0.2145166299E+03 -0.2142513504E+03 -0.2135953309E+03 +Comment: Nd -0.7141857740E+02 -0.7152474551E+02 -0.7157630076E+02 -0.7153063430E+02 -0.7089481562E+02 -0.7026964790E+02 +Comment: Sm -0.9141274579E+02 -0.9154593809E+02 -0.9158565232E+02 -0.9166627185E+02 -0.9161215107E+02 -0.9096503857E+02 +Comment: Gd -0.1193921203E+03 -0.1195387108E+03 -0.1195871955E+03 -0.1196802788E+03 -0.1196965670E+03 -0.1196601871E+03 +Comment: Dy -0.1527063612E+03 -0.1528594622E+03 -0.1529208714E+03 -0.1528745134E+03 -0.1528090095E+03 -0.1526167911E+03 +Comment: Er -0.1927724351E+03 -0.1928780974E+03 -0.1928413613E+03 -0.1927564204E+03 -0.1925299540E+03 -0.1920672508E+03 +Comment: Yb -0.2447113573E+03 -0.2446194633E+03 -0.2444926315E+03 -0.2442279806E+03 -0.2438000965E+03 -0.2431644830E+03 +Comment: Parameterized Gd TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) diff --git a/src/nwpw/libraryps/pspw_default/Nd b/src/nwpw/libraryps/pspw_default/Nd index ba7657299c..8576f3fc8f 100644 --- a/src/nwpw/libraryps/pspw_default/Nd +++ b/src/nwpw/libraryps/pspw_default/Nd @@ -6,6 +6,19 @@ Comment: Relativistic TM, quadratic semicore,P rojectors: 4f 5s 5p 5d 6s 6p Comment: Fitted 04-03-22 Comment: by Eric Bylaska Comment: +Comment: Atomic Energies for Lanthanides +Comment: +Comment: Ecut = 80 Ry +Comment: Mult 1 Mult 3 Mult 5 Mult 7 Mult 9 Mult 11 +Comment: Ce -0.2155975912E+03 -0.2156388510E+03 -0.2153399708E+03 -0.2145166299E+03 -0.2142513504E+03 -0.2135953309E+03 +Comment: Nd -0.7141857740E+02 -0.7152474551E+02 -0.7157630076E+02 -0.7153063430E+02 -0.7089481562E+02 -0.7026964790E+02 +Comment: Sm -0.9141274579E+02 -0.9154593809E+02 -0.9158565232E+02 -0.9166627185E+02 -0.9161215107E+02 -0.9096503857E+02 +Comment: Gd -0.1193921203E+03 -0.1195387108E+03 -0.1195871955E+03 -0.1196802788E+03 -0.1196965670E+03 -0.1196601871E+03 +Comment: Dy -0.1527063612E+03 -0.1528594622E+03 -0.1529208714E+03 -0.1528745134E+03 -0.1528090095E+03 -0.1526167911E+03 +Comment: Er -0.1927724351E+03 -0.1928780974E+03 -0.1928413613E+03 -0.1927564204E+03 -0.1925299540E+03 -0.1920672508E+03 +Comment: Yb -0.2447113573E+03 -0.2446194633E+03 -0.2444926315E+03 -0.2442279806E+03 -0.2438000965E+03 -0.2431644830E+03 +Comment: + Parameterized Nd TM psp (4f5s5p5d6s6p projectors, 4/2/2022 by EJB) diff --git a/src/nwpw/libraryps/pspw_default/Sm b/src/nwpw/libraryps/pspw_default/Sm index 67af157e22..83db91de92 100644 --- a/src/nwpw/libraryps/pspw_default/Sm +++ b/src/nwpw/libraryps/pspw_default/Sm @@ -6,6 +6,18 @@ Comment: Relativistic TM, quadratic semicore,P rojectors: 4f 5s 5p 5d 6s 6p Comment: Fitted 04-06-22 Comment: by Eric Bylaska Comment: +Comment: Atomic Energies for Lanthanides +Comment: +Comment: Ecut = 80 Ry +Comment: Mult 1 Mult 3 Mult 5 Mult 7 Mult 9 Mult 11 +Comment: Ce -0.2155975912E+03 -0.2156388510E+03 -0.2153399708E+03 -0.2145166299E+03 -0.2142513504E+03 -0.2135953309E+03 +Comment: Nd -0.7141857740E+02 -0.7152474551E+02 -0.7157630076E+02 -0.7153063430E+02 -0.7089481562E+02 -0.7026964790E+02 +Comment: Sm -0.9141274579E+02 -0.9154593809E+02 -0.9158565232E+02 -0.9166627185E+02 -0.9161215107E+02 -0.9096503857E+02 +Comment: Gd -0.1193921203E+03 -0.1195387108E+03 -0.1195871955E+03 -0.1196802788E+03 -0.1196965670E+03 -0.1196601871E+03 +Comment: Dy -0.1527063612E+03 -0.1528594622E+03 -0.1529208714E+03 -0.1528745134E+03 -0.1528090095E+03 -0.1526167911E+03 +Comment: Er -0.1927724351E+03 -0.1928780974E+03 -0.1928413613E+03 -0.1927564204E+03 -0.1925299540E+03 -0.1920672508E+03 +Comment: Yb -0.2447113573E+03 -0.2446194633E+03 -0.2444926315E+03 -0.2442279806E+03 -0.2438000965E+03 -0.2431644830E+03 +Comment: Parameterized Sm TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) diff --git a/src/nwpw/libraryps/pspw_default/Yb b/src/nwpw/libraryps/pspw_default/Yb index da5a32fa76..0061f5d402 100644 --- a/src/nwpw/libraryps/pspw_default/Yb +++ b/src/nwpw/libraryps/pspw_default/Yb @@ -6,6 +6,18 @@ Comment: Relativistic TM, quadratic semicore,P rojectors: 4f 5s 5p 5d 6s 6p Comment: Fitted 03-31-22 Comment: by Eric Bylaska Comment: +Comment: Atomic Energies for Lanthanides +Comment: +Comment: Ecut = 80 Ry +Comment: Mult 1 Mult 3 Mult 5 Mult 7 Mult 9 Mult 11 +Comment: Ce -0.2155975912E+03 -0.2156388510E+03 -0.2153399708E+03 -0.2145166299E+03 -0.2142513504E+03 -0.2135953309E+03 +Comment: Nd -0.7141857740E+02 -0.7152474551E+02 -0.7157630076E+02 -0.7153063430E+02 -0.7089481562E+02 -0.7026964790E+02 +Comment: Sm -0.9141274579E+02 -0.9154593809E+02 -0.9158565232E+02 -0.9166627185E+02 -0.9161215107E+02 -0.9096503857E+02 +Comment: Gd -0.1193921203E+03 -0.1195387108E+03 -0.1195871955E+03 -0.1196802788E+03 -0.1196965670E+03 -0.1196601871E+03 +Comment: Dy -0.1527063612E+03 -0.1528594622E+03 -0.1529208714E+03 -0.1528745134E+03 -0.1528090095E+03 -0.1526167911E+03 +Comment: Er -0.1927724351E+03 -0.1928780974E+03 -0.1928413613E+03 -0.1927564204E+03 -0.1925299540E+03 -0.1920672508E+03 +Comment: Yb -0.2447113573E+03 -0.2446194633E+03 -0.2444926315E+03 -0.2442279806E+03 -0.2438000965E+03 -0.2431644830E+03 +Comment: Parameterized Yb TM psp (4f5s5p5d6s6p projectors, 3/31/2022 by EJB)