Pd_fch.out

Z:               46
Name:            Palladium
Symbol:          Pd
XC-functional:   PBE
Equation:        Schrödinger
Grid points:     2000 (0.00000, 0.00015, 0.00031, ..., 44.139, 47.558)
Exponents:       50 (0.010, 0.014, ..., 76055.183, 105800.000)
Basis functions: 37, 41, 44 (s, p, d)

Solving non-relativistic Schrödinger equation using Gaussian basis-set:
.............................................
Converged in 44 steps

 state  occupation         eigenvalue          <r>
 nl                  [Hartree]        [eV]    [Bohr]
-----------------------------------------------------
 1s        2.000   -862.647675   -23473.84720  0.033
 2s        2.000   -124.796820    -3395.89564  0.144
 2p        6.000   -116.036538    -3157.51614  0.123
 3s        2.000    -23.250291     -632.67288  0.389
 3p        6.000    -19.761751     -537.74482  0.381
 3d        9.000    -13.360159     -363.54856  0.352
 4s        2.000     -3.424145      -93.17576  0.958
 4p        6.000     -2.323193      -63.21732  1.030
 4d       10.000     -0.587527      -15.98744  1.378
 5s        0.000     -0.379474      -10.32603  2.992
 5p        0.000     -0.221444       -6.02581  3.816

Energies:          [Hartree]           [eV]
--------------------------------------------
 kinetic        +4924.197671  +133994.29110
 coulomb (e-e)  +1986.230971   +54048.11682
 coulomb (e-n) -11697.946145  -318317.44091
 xc              -139.341887    -3791.68722
 total          -4926.859390  -134066.72021

Exact exchange energy: -136.286491 Hartree, -3708.54564 eV

Solving scalar-relativistic Schrödinger equation using finite difference:
...............................................................
Converged in 62 steps

 state  occupation         eigenvalue          <r>
 nl                  [Hartree]        [eV]    [Bohr]
-----------------------------------------------------
 1s        2.000   -889.625201   -24207.94332  0.032
 2s        2.000   -131.242087    -3571.28036  0.138
 2p        6.000   -117.830223    -3206.32481  0.121
 3s        2.000    -24.550224     -668.04585  0.377
 3p        6.000    -20.142441     -548.10393  0.375
 3d        9.000    -13.197782     -359.13008  0.352
 4s        2.000     -3.681077     -100.16725  0.928
 4p        6.000     -2.395207      -65.17693  1.016
 4d       10.000     -0.578907      -15.75287  1.390
 5s        0.000     -0.404483      -11.00654  2.875
 5p        0.000     -0.227582       -6.19282  3.753

Energies:          [Hartree]           [eV]
--------------------------------------------
 kinetic        +5221.357776  +142080.43231
 coulomb (e-e)  +2011.630512   +54739.27379
 coulomb (e-n) -12123.891056  -329907.99640
 xc              -142.407872    -3875.11695
 total          -5033.310639  -136963.40726

Exact exchange energy: -139.232852 Hartree, -3788.72021 eV

Generating PAW PBE setup for Pd
Shape function: exp(-alpha*r^2), alpha=1.9 Bohr^-2
Core electrons: 35.0
Valence electrons: 10.0
Constructing smooth local potential for r < 2.400
Constructing smooth pseudo core density for r < 2.304
Pseudo core electrons: 1.226137

Projectors:
 state  occ         energy             norm        rcut
 nl            [Hartree]  [eV]      [electrons]   [Bohr]
----------------------------------------------------------
 5s    0.00  -0.404483  -11.00654      1.063       2.40
  s           0.595517   16.20486                  2.40
 5p    0.00  -0.227582   -6.19282      0.998       2.40
  p           0.772418   21.01858                  2.40
 4d   10.00  -0.578907  -15.75287      0.353       2.40
  d           0.421093   11.45853                  2.40

Checking eigenvalues of Pd pseudo atom using a Gaussian basis set:
                 AE [eV]        PS [eV]      error [eV]
 1s   2       -24207.943
 2s   2        -3571.280
 3s   2         -668.046
 4s   2         -100.167
 5s   0          -11.007        -11.002          0.005
                  -2.715         -2.832         -0.117
                  -1.221         -1.260         -0.039
                   0.064          0.002         -0.062
                   2.440          2.308         -0.132
                   6.806          6.590         -0.216
                  14.858         14.470         -0.388
                  29.784         29.133         -0.651
Error in bound s-states!
 2p   6        -3206.325
 3p   6         -548.104
 4p   6          -65.177
 5p   0           -6.193         -6.187          0.006
                  -1.848         -1.866         -0.017
                  -0.847         -0.870         -0.023
                   0.393          0.349         -0.044
                   2.498          2.442         -0.056
                   6.024          5.965         -0.059
                  11.906         11.799         -0.106
                  21.754         21.565         -0.189
 3d   9         -359.130
 4d  10          -15.753        -15.749          0.004
                  -1.961         -1.966         -0.005
                  -0.961         -0.966         -0.005
                  -0.072         -0.093         -0.021
                   1.357          1.346         -0.010
                   3.646          3.665          0.019
                   7.214          7.213         -0.000
                  12.741         12.735         -0.006
Traceback (most recent call last):
  File "Pd_fch.py", line 9, in <module>
    '--core-hole','3d,1.0',
  File "/home/ehermes/gpaw/lib/python2.7/site-packages/gpaw/atom/generator2.py", line 1248, in main
    assert gen.check_all()
AssertionError
srun: error: aci-002: task 0: Exited with exit code 1