cp2k-data 2.6.2-3 / usr / share / cp2k / ALL_POTENTIALS

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/usr/share/cp2k/ALL_POTENTIALS is in cp2k-data 2.6.2-3.

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The actual contents of the file can be viewed below. 

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################################################################################
#
# All-electron (full nuclear potential) definitions in the GTH-format:
#
# Element symbol  Name of the potential  Alias names
# n_elec(s)  n_elec(p)  n_elec(d)  ...
# r_loc   0
#
# n_elec   : Number of electrons for each angular momentum quantum number
#            (electronic configuration -> s p d ...)
# r_loc    : Radius for the local part defined by the Gaussian function
#            exponent alpha_erf
#
################################################################################
#
H ALLELECTRON ALL
    1    0    0
     0.20000000    0
#
He ALLELECTRON ALL
    2    0    0 
     0.20000000    0
#
Li ALLELECTRON ALL
    3    0    0 
     0.40000000    0
#
Be ALLELECTRON ALL
    4    0    0 
     0.32500000    0
#
B ALLELECTRON ALL
    4    1    0
     0.43392956    0
#
C ALLELECTRON ALL
    4    2    0
     0.34883045    0
#
N ALLELECTRON ALL
    4    3    0
     0.28917923    0
#
O ALLELECTRON ALL
    4    4    0
     0.24762086    0
#
F ALLELECTRON ALL
    4    5    0
     0.21852465    0
#
Ne ALLELECTRON ALL
    4    6    0
     0.19000000    0
#
Na ALLELECTRON ALL
    5    6    0
     0.24631780    0
#
Mg ALLELECTRON ALL
    6    6    0
     0.21094954    0
#
Al ALLELECTRON ALL
    6    7    0
     0.45000000    0
#
Si ALLELECTRON ALL
    6    8    0
     0.44000000    0
#
P ALLELECTRON ALL
    6    9    0
     0.43000000    0
#
S ALLELECTRON ALL
    6   10    0
     0.42000000    0
#
Cl ALLELECTRON ALL
    6   11    0
     0.41000000    0
#
Ar ALLELECTRON ALL
    6   12    0
     0.40000000    0
#
K ALLELECTRON ALL
    7   12    0
     0.40000000    0
#
Ca ALLELECTRON ALL
    8   12    0
     0.39000000
#
Sc ALLELECTRON ALL
    8   12    1
     0.38500000
#
Ti ALLELECTRON ALL
    8   12    2
     0.3800000
#
V  ALLELECTRON ALL
    8   12    3
     0.37500000
#
Cr ALLELECTRON ALL
    8   12    4
     0.37000000
#
Mn ALLELECTRON ALL
    8   12    5
     0.36500000
#
Fe  ALLELECTRON ALL
    8   12    6
     0.36000000
#
Co  ALLELECTRON ALL
    8   12    7
     0.35500000
#
Ni  ALLELECTRON ALL
    8   12    8
     0.35000000
#
Cu ALLELECTRON ALL
    8   12    9
     0.53000000
#
Zn ALLELECTRON ALL
    8   12   10
     0.34000000
#
Ga ALLELECTRON ALL
    8   13   10
     0.49000000
#
Ge ALLELECTRON ALL
    8   14   10
     0.54000000
#
As ALLELECTRON ALL
    8   15   10
     0.52000000
#
Se ALLELECTRON ALL
    8   16   10
     0.51000000
#
Br ALLELECTRON ALL
    8   17   10
     0.50000000
#
Kr ALLELECTRON ALL
    8   18   10
     0.50000000
#
I  ALLELECTRON ALL
   10   23   20
     0.50000000
#

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