Campos cvs path : dacapo/psp/N/PW91/N_us_cc.pseudo

Atomic Number : 7
Atomic Name ...: Nitrogen

Experimental Crystal Structure :{'c/a': 1.651, 'LatticeConstant': 4.0389999999999997, 'Symmetry': 'HCP'}

Exchange-Correlation Functional : PW91


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Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  N  (US d-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =   7.    Z(valence)( 1) =   5.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   0.60000   a.u.|
    |  ATOMIC ENERGY =  -19.770605515 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        200           2.00      -1.367288414         |
    |    2        210           3.00      -0.526531370         |
    |  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) =    579     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.33 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -1.367288471     1.33                  |
    |      2     0      -0.526535311     1.33                  |
    |      3     1      -1.367288471     1.33                  |
    |      4     1      -0.526535311     1.33                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 24
high 0.0100 28

N_us_cc.pseudo_convergence.gif

  1. Energy Plot


Atom

Precision Energy of atom (eV)Magn. Moment(Bohr Magneton)
low -272.1729 3.0000
high -272.2103 3.0000

List of eigenvalues for precision: low

Eigen valuespin-up (eV)spin-up occupationspin-down (eV)spin-down occupation
1 -19.8117 1.0000 -15.0310 1.0000
2 -8.2382 1.0000 -3.9012 0.0000
3 -8.2378 1.0000 -3.8988 0.0000
4 -8.2356 1.0000 -3.8974 0.0000


Dimer

Precision Bond length (A)Dimer energy (eV/molecule)Binding energy (eV per molecule)Vibrational frequency (1/cm)Magn. Moment(Bohr Magneton)
low 1.1209 -554.3871 -10.0413 2481.4962 0.0000
high 1.1213 -554.4538 -10.0331 2481.6906 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 -27.9249 1.0000 -27.9249 1.0000
2 -13.2890 1.0000 -13.2889 1.0000
3 -11.2195 1.0000 -11.2195 1.0000
4 -11.2195 1.0000 -11.2195 1.0000
5 -9.8740 1.0000 -9.8740 1.0000


Additional information