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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 Ca, including 2s and 2p semicore electrons (10 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, however requires rather high cutoff (25-30Ryd). 

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Summary of atomic transferability tests
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Comparing eigenvalues:

          orbital          occupation          energy
           300                   2.00              -3.46341
           310                   6.00              -2.06270
           400                   2.00              -0.27908
           320                   0.00              -0.14709
                300                       310                      400                     320
CFG :   -3.4634144 -3.4634131    -2.0627028 -2.0627026    -0.2790775 -0.2790758    -0.1470863 -0.1470853
CFT1:   -3.2946932 -3.2940864    -1.9050278 -1.9043209    -0.2454530 -0.2453983    -0.0587428 -0.0587834
CFT2:   -3.6820480 -3.6812245    -2.2950608 -2.2941097    -0.5621353 -0.5621090    -0.4196777 -0.4198103
CFT3:   -3.3529838 -3.3526733    -1.9590539 -1.9586772    -0.2546427 -0.2546257    -0.0844328 -0.0844880


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Solid-state tests
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Crystal    a0       E (eV)
FCC      5.5173   -1017.6543
BCC      4.3737   -1017.6434

See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ca/PW91/Ca_us_cc_pw91.pseudo.html

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Miscellaneous
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See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ca/PW91/Ca_us_cc_pw91.pseudo.html
