酸素

H

He

Li

Be

B

C

N

O

F

Ne

Na

Mg

Al

Si

P

S

Cl

Ar

K

Ca

Sc

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

Ga

Ge

As

Se

Br

Kr

Rb

Sr

Y

Zr

Nb

Mo

Tc

Ru

Rh

Pd

Ag

Cd

In

Sn

Sb

Te

I

Xe

Cs

Ba

La

Hf

Ta

W

Re

Os

Ir

Pt

Au

Hg

Tl

Pb

Bi

Po

At

Rn

ファイル名	`/usr/share/dacapo/psp/co_gef_e13_gga.pseudo`
原子番号（総電子数）	8
電子配置	(1s)²(2s)²(2p)⁴
価電子数	6
価電子配置	(2s)²(2p)⁴
エネルギー	-430.22642959839999 [eV]

/usr/share/dacapo/psp/co_gef_e13_gga.pseudo
  ============================================================
  |  PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES:  2           |
  |        pseudo potential version   7   0   0              |
  ------------------------------------------------------------
  |  oxygen               Perdew Wang 1991    EXCHANGE-CORR  |
  |  Z(nuclear) =   8.    Z(valence)( 2) =   6.              |
  |  Non linear core correction included:  no                |
  |  Core radius non lin core corr.(RPCOR) =   0.00000   a.u.|
  |  ATOMIC ENERGY =  -31.634296294 Ry                       |
  |  Self consistent all electron atomic config:             |
  |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
  |    1        200           2.00      -1.760964278         |
  |    2        210           4.00      -0.670166655         |
  |  Radii for conservation of augmentation charge moments:  |
  |  RINNER(a.u.) =   0.7000  0.7000  0.7000
  |  (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) =    519     |
  |  Pseudiz. radius for the local pspot (RCLOC) =  1.00 a.u.|
  |  Partial wave set for generating the pseudopot:          |
  |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
  |      1     0      -1.760964691     1.30                  |
  |      2     0      -0.670170483     1.30                  |
  |      3     1      -1.760964691     1.30                  |
  |      4     1      -0.670170483     1.30                  |
  ============================================================
 Number of different projectors :            16
 Number of projectors :            16
 PSP:                       Valence-Z            6.0000
 PSP:                       Core-alpha          16.2053