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Author and contact information
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Lars Bruno Hansen
lhansen@fysik.dtu.dk
August 2002

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Introductory information
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PW91 pseudo-potential for Ga, including 10 d semicore electrons (13 valence electrons). 
The pseudopotential have been genearted using 2 s, 2 p and 2 d nonlocal projectors, 
and include nonlinear core correction. 
 
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Intended environment
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Should be of generel use.

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Summary of atomic transferability tests
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Ga_ps.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
Ga_ps.out:COMP:   nlm    all-elec      pseudo        diff
Ga_ps.out:COMP:   320   -1.413837   -1.413837    0.000000
Ga_ps.out:COMP:   400   -0.663108   -0.663115    0.000006
Ga_ps.out:COMP:   410   -0.192479   -0.192489    0.000010

Ga_test_1.out:COMP:   nlm    all-elec      pseudo        diff
Ga_test_1.out:COMP:   320   -1.413837   -1.413837    0.000000
Ga_test_1.out:COMP:   400   -0.663108   -0.663115    0.000006
Ga_test_1.out:COMP:   410   -0.192479   -0.192489    0.000010

Ga_test_2.out:COMP:   nlm    all-elec      pseudo        diff
Ga_test_2.out:COMP:   320   -2.720963   -2.844314    0.123352
Ga_test_2.out:COMP:   400   -1.427167   -1.433112    0.005945
Ga_test_2.out:COMP:   410   -0.821897   -0.823274    0.001377

Ga_test_3.out:COMP:   nlm    all-elec      pseudo        diff
Ga_test_3.out:COMP:   320   -1.551598   -1.551855    0.000257
Ga_test_3.out:COMP:   400   -0.743436   -0.743486    0.000049
Ga_test_3.out:COMP:   410   -0.249186   -0.249195    0.000009





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Solid-state tests
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Name                      Ecut Sym     a0        e0       
ga_pw91_us_13elec_7.3.4   19  Cubic  4.8956  -2421.400  
ga_pw91_us_13elec_7.3.4   24  Cubic  4.9253  -2421.414  

Dimer test: (BE: molecular binding energy/per molecule eV)
Name                     Ecut (Ryd)   a0(Bohr)    e0(eV)       BE     hw (1/cm)   M (Bohr magn.)
ga_pw91_us_13elec_7.3.4   19         2.6304     -4843.0766  -1.7949    606.410    2.000
ga_pw91_us_13elec_7.3.4   24         2.6296     -4843.1437  -1.7958    606.775    2.000


See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ga/PW91/ga_pw91_us_13elec_7.3.4.pseudo.html

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Miscellaneous
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See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ga/PW91/ga_pw91_us_13elec_7.3.4.pseudo.html
