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added mult table in comments for Lanthanide psps

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This commit is contained in:
Eric Bylaska 2023-04-24 13:11:42 -07:00
parent 530ef55895
commit d681ac3cc4
7 changed files with 86 additions and 0 deletions
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12
src/nwpw/libraryps/pspw_default/Ce
View file

@ -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:
<comment> Parameterized Ce TM psp (4f5s5p5d6s6p projectors, 4/7/2022 by EJB) <end>

12
src/nwpw/libraryps/pspw_default/Dy
View file

@ -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:
<comment> Parameterized Dy TM psp (4f5s5p5d6s6p projectors, 4/2/2022 by EJB) <end>

13
src/nwpw/libraryps/pspw_default/Er
View file

@ -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:
<comment> Parameterized Er TM psp (4f5s5p5d6s6p projectors, 4/2/2022 by EJB) <end>

12
src/nwpw/libraryps/pspw_default/Gd
View file

@ -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:
<comment> Parameterized Gd TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) <end>

13
src/nwpw/libraryps/pspw_default/Nd
View file

@ -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:
<comment> Parameterized Nd TM psp (4f5s5p5d6s6p projectors, 4/2/2022 by EJB) <end>

12
src/nwpw/libraryps/pspw_default/Sm
View file

@ -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:
<comment> Parameterized Sm TM psp (4f5s5p5d6s6p projectors, 4/6/2022 by EJB) <end>

12
src/nwpw/libraryps/pspw_default/Yb
View file

@ -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:
<comment> Parameterized Yb TM psp (4f5s5p5d6s6p projectors, 3/31/2022 by EJB) <end>