Welcome to the Rappe Group PSP Page for GGA 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. Also, each potential has a version control number. As an example, the first version, v1, is not as refined as v2, though still available.

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 GGA Potentials 

H He C N O F2 Al P2 K Ca2 Sc Ti2 V Cr Mn Fe Co2 Ni2 Cu3 Zn Ga Sr Y Zr Nb Mo Tc Ru3 Rh3 Pd3 Ag3 Cd2 Ba La Hf Ta W Os3 Ir3 Pt3 Au2 Hg Pb4

H

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

    • He

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

    • C

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

    • N

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

    • O

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

    • F1

  • F1 param
  • F1 OPIUM report file
  • F1 psp in abinit (fhi) format

    • F2

  • F2 param
  • F2 OPIUM report file
  • F2 psp in abinit (fhi) format

    • Al

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constants: 4.05

    Lattice Constant Error:0.0779 %

    Volume Error: 0.2169 %

    Experimental Bulk Modulus: 0.722

    Bulk Modulus Error: 6.4999 %

    P1

  • P1 param
  • P1 OPIUM report file

    • P2

  • P2 param
  • P2 OPIUM report file

    • P2 contains a d-state, P1 does not.

    K

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

    • Here are sample abinit input and outputs using k.ggaopt3a.fhi and f.ggaopt1.fhi. The calculation is for bulk (bcc) KF at the experimental lattice constant, 5.311 Angstroms.

  • abinit infile
  • abinit input
  • abinit output

    • Ca1

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 5.58

    Lattice Constant Error: -1.353 %

    Volume Error: -4.031 %

    Experimental Bulk Modulus: 0.152

    Bulk Modulus Error: -8.892 %

    Ca2

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 5.58

    Lattice Constant Error: -1.065 %

    Volume Error: -3.025 %

    Experimental Bulk Modulus: 0.152

    Bulk Modulus Error: 19.4269 %

    Sc

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 3.31, 5.27

    Lattice Constant Error: %

    Volume Error: %

    Experimental Bulk Modulus: 0.435

    Bulk Modulus Error: %

    Ti1

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.95, 4.68

    Lattice Constant Error: %

    Volume Error: %

    Experimental Bulk Modulus: 1.051

    Bulk Modulus Error: %

    Ti2

  • Ti param
  • Ti OPIUM report file
  • Ti psp in abinit (fhi) format
  • Ti2 Energy vs. Volume Plot

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.95, 4.68

    Lattice Constant Error (a): 0.09%

    Lattice Constant Error (c): 0.15%

    Volume Error: 0.03%

    Experimental Bulk Modulus: 1.051

    Bulk Modulus Error: 11.2%

    TiO2 Tests

    Experimental Lattice Constants: 4.594, 2.958

    Lattice Constant Error (a): 0.9 %

    Lattice Constant Error (c): 0.9 %

    Experimental Bulk Modulus: 2.16

    Bulk Modulus Error: 8.9 %

  • TiO2 Energy vs. Volume
  • TiO2 Input
  • TiO2 Output

    • V

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

    • The calculation is for bulk (bcc):

    Experimental Lattice Constant: 3.03

    Lattice Constant Error: %

    Volume Error: %

    Experimental Bulk Modulus: 1.609

    Bulk Modulus Error: %

    Cr

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

    • The calculation is for bulk (bcc):

    Experimental Lattice Constant: 2.88

    Lattice Constant Error: 1.3924 %

    Volume Error: 3.975 %

    Experimental Bulk Modulus: 1.901

    Bulk Modulus Error: 13.735 %

    Mn

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

    • The calculation is for bulk (complex):

    Experimental Lattice Constant:

    Lattice Constant Error: %

    Volume Error: %

    Experimental Bulk Modulus: 0.596

    Bulk Modulus Error: %

    Fe

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

    • The calculation is for bulk (bcc):

    Experimental Lattice Constant: 2.87

    Lattice Constant Error: -1.088 %

    Volume Error: -3.335 %

    Experimental Bulk Modulus: 1.683

    Bulk Modulus Error: 43.439 %

    Co1

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.51, 4.07.

    Lattice Constant Error a: -0.4001 %

    Lattice Constant Error a: -0.4009 %

    Volume Error: 1.224 %

    Experimental Bulk Modulus: 1.914

    Bulk Modulus Error: 20.4845 %

    Co2

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.51, 4.07.

    Lattice Constant Error a: -0.0121 %

    Lattice Constant Error a: -0.0123 %

    Volume Error: 0.324 %

    Experimental Bulk Modulus: 1.914

    Bulk Modulus Error: 20.987 %

    Ni1

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.52

    Lattice Constant Error: 0.555 %

    Volume Error: 1.425 %

    Experimental Bulk Modulus: 1.86

    Bulk Modulus Error: 3.553 %

    Ni2

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.52

    Lattice Constant Error: 1.849 %

    Volume Error: 4.327 %

    Experimental Bulk Modulus: 1.86

    Bulk Modulus Error: 5.1318 %

    Cu1

  • Cu1 param
  • Cu1 OPIUM report file
  • Cu1 psp in abinit (fhi) format

    • Cu2

  • Cu2 param
  • Cu2 OPIUM report file
  • Cu2 psp in abinit (fhi) format

    • Cu3

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.61

    Lattice Constant Error: 1.687 %

    Volume Error: 5.025 %

    Experimental Bulk Modulus: 1.37

    Bulk Modulus Error: -7.5669 %

    Zn

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.66, 4.95

    Lattice Constant Error: %

    Volume Error: %

    Experimental Bulk Modulus: 0.598

    Bulk Modulus Error: %

    Ga

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

    • Sr

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 6.08

    Lattice Constant Error: -0.974 %

    Volume Error: -2.9987 %

    Experimental Bulk Modulus: 0.116

    Bulk Modulus Error: 4.5072 %

    Y

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 3.65, 5.73

    Lattice Constant Error a: -0.8946 %

    Lattice Constant Error c: 1.0331 %

    Experimental Bulk Modulus: 0.598

    Bulk Modulus Error: 10.594 %

    Zr

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 3.23, 5.15

    Lattice Constants Error a: 0.340557 %

    Lattice Constants Error c: 0.310680 %

    Volume Error: 1.0003 %

    Experimental Bulk Modulus: 0.833

    Bulk Modulus Error: 16.894 %

    Nb

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

    • The calculation is for bulk (bcc):

    Experimental Lattice Constant: 3.30

    Lattice Constants Error : 0.610 %

    Volume Error: 2.786 %

    Experimental Bulk Modulus: 1.702

    Bulk Modulus Error: -0.8828 %

    Mo

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

    • The calculation is for bulk (bcc):

    Experimental Lattice Constant: 3.15

    Lattice Constants Error : 1.25 %

    Volume Error: 3.69 %

    Experimental Bulk Modulus: 2.725

    Bulk Modulus Error: -12.37 %

    Tc

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constant: 2.74, 4.40

    Lattice Constants Error a: 3.31 %

    Lattice Constants Error a: 0.875 %

    Volume Error: %

    Experimental Bulk Modulus: 2.97

    Bulk Modulus Error: -14.2501 %

    Ru1

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.71, 4.28

    Lattice Constants Error a: -2.716 %

    Lattice Constants Error c: -2.718 %

    Volume Error: -6.000 %

    Experimental Bulk Modulus: 3.208

    Bulk Modulus Error: 30.992 %

    Ru2

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.71, 4.28

    Lattice Constants Error a: -0.5100 %

    Lattice Constants Error c: -0.5123 %

    Volume Error: -2.503 %

    Experimental Bulk Modulus: 3.208

    Bulk Modulus Error: 7.249 %

    Ru3

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.71, 4.28

    Lattice Constants Error a: -0.884 %

    Lattice Constants Error c: -0.886 %

    Volume Error: 2.498 %

    Experimental Bulk Modulus: 3.208

    Bulk Modulus Error: 3.605 %

    Rh1

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.80

    Lattice Constant Error: -2.389 %

    Volume Error: -7.0003 %

    Experimental Bulk Modulus: 2.704

    Bulk Modulus Error: 7.934 %

    Rh2

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.80

    Lattice Constant Error: -1.464 %

    Volume Error: -3.9672 %

    Experimental Bulk Modulus: 2.704

    Bulk Modulus Error: 2.8748 %

    Rh3

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.80

    Lattice Constant Error: 0.276 %

    Volume Error: 0.763 %

    Experimental Bulk Modulus: 2.704

    Bulk Modulus Error: -1.534 %

    Pd1

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.89

    Lattice Constant Error:-0.0246 %

    Volume Error: -0.7234 %

    Experimental Bulk Modulus: 1.808

    Bulk Modulus Error: -2.1681 %

    Pd2

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.89

    Lattice Constant Error: -0.5582 %

    Volume Error: -1.547 %

    Experimental Bulk Modulus: 1.808

    Bulk Modulus Error: 2.3793 %

    Pd3

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.89

    Lattice Constant Error: -0.2502 %

    Volume Error: -0.7573 %

    Experimental Bulk Modulus: 1.808

    Bulk Modulus Error: 2.235 %

    Ag1

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 4.09

    Lattice Constant Error: 1.001 %

    Volume Error: 3.0002 %

    Experimental Bulk Modulus: 1.007

    Bulk Modulus Error: 10.287 %

    Ag2

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 4.09

    Lattice Constant Error: -0.1767 %

    Volume Error: -0.4658 %

    Experimental Bulk Modulus: 1.007

    Bulk Modulus Error: -0.67454 %

    Ag3

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 4.09

    Lattice Constant Error: -0.219 %

    Volume Error: -0.6753 %

    Experimental Bulk Modulus: 1.007

    Bulk Modulus Error: -1.401 %

    Cd1

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.98, 5.62

    Lattice Constant Error a: 1.349 %

    Lattice Constant Error c: 1.349 %

    Volume Error: 3.114 %

    Experimental Bulk Modulus: 0.467

    Bulk Modulus Error: - 9.0504 %

    Cd2

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.98, 5.62

    Lattice Constant Error a: 1.27 %

    Lattice Constant Error c: 1.27 %

    Volume Error: 2.781 %

    Experimental Bulk Modulus: 0.467

    Bulk Modulus Error: -22.92 %

    Ba

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

    • The calculation is for bulk (bcc):

    Experimental Lattice Constant: 5.02

    Lattice Constant Error: 0.2029 %

    Volume Error: 0.7856 %

    Experimental Bulk Modulus: 0.103

    Bulk Modulus Error: -16.9605 %

    La

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

    • The calculation is for bulk (hex):

    Experimental Lattice Constant: 3.75, 6.071

    Lattice Constant Error a: 0.768 %

    Lattice Constant Error c: 0.772 %

    Volume Error: 2.135 %

    Experimental Bulk Modulus: 0.243

    Bulk Modulus Error: -1.048 %

    Hf

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

    The calculation is for bulk (hcp):

    Experimental Lattice Constants: 3.19, 5.05

    Lattice Constant Error a: %

    Lattice Constant Error c: %

    Volume Error: %

    Experimental Bulk Modulus: 1.09

    Bulk Modulus Error: %

    Ta

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

  • The calculation is for bulk (bcc):

    Experimental Lattice Constants: 3.30

    Lattice Constant Error a: -3.30 %

    Volume Error: -10.03 %

    Experimental Bulk Modulus: 2.00

    Bulk Modulus Error: 12.14 %

    W

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

    • The calculation is for bulk (bcc):

    Experimental Lattice Constants: 3.16

    Lattice Constant Error a: -0.381 %

    Volume Error: -1.104 %

    Experimental Bulk Modulus: 3.232

    Bulk Modulus Error: -3.051 %

    Re1

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.76, 4.46

    Lattice Constants Error a: 0.586 %

    Lattice Constants Error c: 0.592 %

    Volume Error: 1.563 %

    Experimental Bulk Modulus: 3.72

    Bulk Modulus Error: -1.821 %

    Os1

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.74, 4.32

    Lattice Constants Error a: -1.584 %

    Lattice Constants Error c: -1.587 %

    Volume Error: -4.876 %

    Experimental Bulk Modulus: 4.18

    Bulk Modulus Error: -3.639 %

    Os3

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

    • The calculation is for bulk (hcp):

    Experimental Lattice Constants: 2.74, 4.32

    Lattice Constants Error a: 0.019 %

    Lattice Constants Error c: 0.016 %

    Volume Error: 0.170 %

    Experimental Bulk Modulus: 4.18

    Bulk Modulus Error: -0.851 %

    Ir1

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.84

    Lattice Constant Error: -1.451 %

    Volume Error: -5.0003 %

    Experimental Bulk Modulus: 3.55

    Bulk Modulus Error: -21.108 %

    Ir2

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.84

    Lattice Constant Error: 0.0805 %

    Volume Error: 0.1045 %

    Experimental Bulk Modulus: 3.55

    Bulk Modulus Error: 3.225 %

    Ir3

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.84

    Lattice Constant Error: 0.121 %

    Volume Error: 0.346 %

    Experimental Bulk Modulus: 3.55

    Bulk Modulus Error: 3.736 %

    Pt1

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.92

    Lattice Constant Error: -0.0965 %

    Volume Error: -0.3024 %

    Experimental Bulk Modulus: 2.783

    Bulk Modulus Error: -1.5003 %

    Pt2

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.92

    Lattice Constant Error: 0.4446 %

    Volume Error: 1.3224 %

    Experimental Bulk Modulus: 2.783

    Bulk Modulus Error: -2.961 %

    Pt3

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 3.92

    Lattice Constant Error: -0.1449 %

    Volume Error: -0.4563 %

    Experimental Bulk Modulus: 2.783

    Bulk Modulus Error: -1.052 %

    Au1

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 4.08

    Lattice Constant Error: 1.015 %

    Volume Error: 3.0003 %

    Experimental Bulk Modulus: 1.732

    Bulk Modulus Error: 10.808 %

    Au2

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

    • The calculation is for bulk (fcc):

    Experimental Lattice Constant: 4.08

    Lattice Constant Error: 1.110 %

    Volume Error: 3.023 %

    Experimental Bulk Modulus: 1.732

    Bulk Modulus Error: -13.86 %

    Hg

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

    • The calculation is for bulk (rhomb):

    Experimental Lattice Constant:

    Lattice Constant Error: %

    Volume Error: %

    Experimental Bulk Modulus: 0.382

    Bulk Modulus Error: %

    Pb1

  • 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: 1.914 %

    Volume Error: 6.0003 %

    Experimental Bulk Modulus: 0.430

    Bulk Modulus Error: 20.800 %

    Pb4

  • 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: 1.80 %

    Volume Error: 5.5 %

    Experimental Bulk Modulus: 0.430

    Bulk Modulus Error: 1.65 %

    PbO Tests

  • PbO infile
  • PbO outfile
  • PbO Energy vs. Volume Plot

    Experimental Lattice Constant: 3.975, 5.023

    Lattice Constant Error(a): 1.5 %

    Lattice Constant Error(c): 1.5 %

    Experimental Bulk Modulus:

    Bulk Modulus Error: %