Full path : Be_us_cc.pseudo/Be_us_cc.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) =   0.50000   a.u.|
    |  ATOMIC ENERGY =   -4.057010146 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           1.00      -0.455359366         |
    |    2        210           1.00      -0.188282499         |
    |  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) =  1.40 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.455359364     1.13                  |
    |      2     0      -0.188282505     1.13                  |
    |      3     1      -0.455359364     1.13                  |
    |      4     1      -0.188282505     1.13                  |


Convergence

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 15
high 0.0100 17

Be_us_cc.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 -58.8098 0.0000
high -58.8463 0.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -5.4485 1.0000 -5.4482 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 2.2890 -117.8394 -0.2199 1253.9692 0.0000
high 2.2905 -117.9213 -0.2288 1287.5950 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 -6.8536 1.0000 -6.8536 1.0000
2 -3.6970 1.0000 -3.6970 1.0000


Additional information

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