Full path : Be_us_gga.pseudo/Be_us_gga.pseudo

Atomic Number : 4
Atomic Name ...: Beryllium

Experimental Crystal Structure :{'c/a': 1.5669999999999999, 'LatticeConstant': 2.29, 'Symmetry': 'HCP'}

Exchange-Correlation Functional : PW91

All calculations using dacapo version : $Name: dacapo-2-7 $ ($Date: 2002/04/29


General information for pseudo-potential

Parameters for generating the pseudo-potential can be found in the cvs parameter file

    |        pseudo potential version   7   3   4              |
    |  Be (US d-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =   4.    Z(valence)( 1) =   2.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   0.60000   a.u.|
    |  ATOMIC ENERGY =   -3.659834620 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           1.00      -0.455359373         |
    |    2        210           1.00      -0.188282494         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   0.8000  0.8000  0.8000
    |  (see Phys Rev B 47 10142 (1993), Eq.28)                 |
    |  NEW GENERATION SCHEME:                                  |
    |  Partial wave set used to generate projectors:           |
    |  Number of radial partial waves (NBETA) =      4         |
    |  Number of radial gridpts per wave (KKBETA) =    545     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.60 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.455359364     1.33                  |
    |      2     0      -0.188282505     1.33                  |
    |      3     1      -0.455359364     1.33                  |
    |      4     1      -0.188282505     1.33                  |


Convergence

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 19
high 0.0100 19

Be_us_gga.pseudo_convergence.gif

  1. Energy Plot


Atom

Python script for each atomic calculation can be found using the link in the Precision column

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -53.4379 0.0000
high -53.4379 0.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -5.4639 1.0000 -5.4637 1.0000


Dimer

Python script for each dimer calculation can be found using the link in the Precision column

Precision Bond length (A)Dimer energy (eV/molecule)Binding energy (eV per molecule)Vibrational frequency (1/cm)Magn. Moment(Bohr Magneton)
low 2.1436 -107.0375 -0.1616 1549.5426 0.0000
high 2.1436 -107.0375 -0.1616 1549.5426 0.0000

  1. Energy vs. distance
  2. Magnetic Moment vs. distance

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -7.1178 1.0000 -7.1178 1.0000
2 -3.6162 1.0000 -3.6162 1.0000


Bulk crystals

All calculations non spin-polarized.

Python script for each calculation can be found using the link in the Crystal column


Calculations using precision: low

Crystal a0 (A)e0 (eV/atom)Magn. Moment(Bohr Magneton)Density Of States PlotB (Mbar)C44 (Mbar)C12 (Mbar)
HCP 2.2729 -57.0979 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 3.1633 -57.0077 0.0000 DOS FCC 0.0000 (0.0000 A) 0.0000 0.0000
BCC 2.5040 -56.9947 0.0000 DOS BCC 0.0000 (0.0000 A) 0.0000 0.0000


  1. Energy vs. volume
  2. Magnetic Moment vs. volume


Calculations using precision: high

Crystal a0 (A)e0 (eV/atom)Magn. Moment(Bohr Magneton)Density Of States PlotB (Mbar)C44 (Mbar)C12 (Mbar)
HCP 2.2729 -57.0979 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 3.1633 -57.0077 0.0000 DOS FCC 0.0000 (0.0000 A) 0.0000 0.0000
BCC 2.5040 -56.9947 0.0000 DOS BCC 0.0000 (0.0000 A) 0.0000 0.0000


  1. Energy vs. volume
  2. Magnetic Moment vs. volume



Additional information

Additional information for the pseudo-potential can be found in the cvs text file