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Welcome to the Rappe Group PSP Page for LDA generated Potentials 

This will be the place to go when you want to find parameter files for each OPIUM generated pseudopotential and a supplementary OPIUM report and some ABinit tests. As of yet, most of these pseudopotentials are not completely tested. Please be advised of this before use.

Experimental data is from:
Kittel, Introduction to Solid State Physics, 7th ed. (Wiley, New York, 1996), and references therein.

If you have any questions or comments, please contact Joe Bennett at:

Joe Bennett
Department of Chemistry
University of Pennsylvania
231 South 34th Street
Philadelphia, PA 19104-6323,
U.S.A.
Phone: (215) 898-3564
E-mail: bennett4@sas.upenn.edu

Index of LDA Potentials 

Ca Sc Fe Ga As Sr Zr Nb Ag Ba La Os Pb Bi

Ca

  • Ca param
  • Ca OPIUM report file
  • Ca psp in abinit (fhi) format
  • Ca infile
  • Ca gs infile
  • Ca gs outfile
  • Ca Energy vs. Volume Plot

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 5.58

    Lattice Constant Error: -4.456 %

    Volume Error: -13.0004 %

    Experimental Bulk Modulus: 0.152

    Bulk Modulus Error: 30.7616 %

    Sc

  • Sc param
  • Sc OPIUM report file
  • Sc psp in abinit (fhi) format
  • Sc gs infile
  • Sc gs outfile
  • Sc Energy vs. Volume Plot

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 3.31, 5.27

    Lattice Constant Error a: -1.853 %

    Lattice Constant Error c: -1.856 %

    Experimental Bulk Modulus: 0.435

    Bulk Modulus Error: 37.052 %

    Fe

  • Fe param
  • Fe OPIUM report file
  • Fe psp in abinit (fhi) format

    • Ga

  • Ga param
  • Ga OPIUM report file

    • As

  • As param
  • As OPIUM report file

    • Sr

  • Sr param
  • Sr OPIUM report file
  • Sr psp in abinit (fhi) format
  • Sr gs infile
  • Sr gs outfile
  • Sr Energy vs. Volume Plot

    • The calculation is for bulk (fcc):

    Experimental Lattice Constants: 6.08

    Lattice Constant Error : -4.873 %

    Experimental Bulk Modulus: 0.1395

    Bulk Modulus Error: 20.33 %

    Zr

  • Zr param
  • Zr OPIUM report file
  • Zr psp in abinit (fhi) format
  • Zr infile
  • Zr gs infile
  • Zr gs outfile
  • Zr Energy vs. Volume Plot

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 3.23, 5.15

    Lattice Constant Error a: -2.182 %

    Lattice Constant Error a: -2.184 %

    Volume Error: -6.004 %

    Experimental Bulk Modulus: 0.833

    Bulk Modulus Error: 0.963 %

    Nb

  • Nb param
  • Nb OPIUM report file
  • Nb psp in abinit (fhi) format
  • Nb gs infile
  • Nb gs outfile
  • Nb Energy vs. Volume Plot

    • The calculation is for bulk (bcc):

    Experimental Lattice Constant: 3.30

    Lattice Constant Error: -1.337 %

    Volume Error: -3.568 %

    Experimental Bulk Modulus: 1.702

    Bulk Modulus Error: 0.4747 %

    Ag

  • Ag param
  • Ag OPIUM report file
  • Ag psp in abinit (fhi) format
  • Ag gs infile
  • Ag gs outfile
  • Ag Energy vs. Volume Plot

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 4.09

    Lattice Constant Error: -1.816 %

    Volume Error: -5.0002 %

    Experimental Bulk Modulus: 1.007

    Bulk Modulus Error: 34.495 %

    Ba

  • Ba param
  • Ba OPIUM report file
  • Ba psp in abinit (fhi) format
  • Ba gs infile
  • Ba gs outfile
  • Ba Energy vs. Volume Plot

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 5.02

    Lattice Constant Error: -4.967 %

    Volume Error: -13.689 %

    Experimental Bulk Modulus: 0.103

    Bulk Modulus Error: 6.069 %

    La

  • La param
  • La OPIUM report file
  • La psp in abinit (fhi) format

    • Os

  • Os param
  • Os OPIUM report file
  • Os psp in abinit (fhi) format

    • Pb

  • Pb param
  • Pb OPIUM report file
  • Pb psp in abinit (fhi) format
  • Pb infile
  • Pb outfile
  • Pb Energy vs. Volume Plot

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 4.95

    Lattice Constant Error: -1.145 %

    Volume Error: -4.0003 %

    Experimental Bulk Modulus: 0.430

    Bulk Modulus Error: 19.534 %

    Bi

  • Bi param
  • Bi OPIUM report file
  • Bi psp in abinit (fhi) format