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data/ALL_POTENTIALS: fix missing 0 for number of local parts for Ca..I

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CP2K ignores the parsing error (I guess), other tools are not as forgiving
This commit is contained in:
Tiziano Müller 2021-03-18 18:01:52 +01:00 • committed by Tiziano Müller
parent 791da53e9f
commit 3a74a975f6
2 changed files with 42 additions and 42 deletions
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42
data/ALL_POTENTIALS
View file

@ -18,15 +18,15 @@ H ALLELECTRON ALL
0.20000000 0
#
He ALLELECTRON ALL
2 0 0
2 0 0
0.20000000 0
#
Li ALLELECTRON ALL
3 0 0
3 0 0
0.40000000 0
#
Be ALLELECTRON ALL
4 0 0
4 0 0
0.32500000 0
#
B ALLELECTRON ALL
@ -91,73 +91,73 @@ K ALLELECTRON ALL
#
Ca ALLELECTRON ALL
8 12 0
0.39000000
0.39000000 0
#
Sc ALLELECTRON ALL
8 12 1
0.38500000
0.38500000 0
#
Ti ALLELECTRON ALL
8 12 2
0.3800000
0.3800000 0
#
V ALLELECTRON ALL
8 12 3
0.37500000
0.37500000 0
#
Cr ALLELECTRON ALL
8 12 4
0.37000000
0.37000000 0
#
Mn ALLELECTRON ALL
8 12 5
0.36500000
0.36500000 0
#
Fe ALLELECTRON ALL
8 12 6
0.36000000
0.36000000 0
#
Co ALLELECTRON ALL
8 12 7
0.35500000
0.35500000 0
#
Ni ALLELECTRON ALL
8 12 8
0.35000000
0.35000000 0
#
Cu ALLELECTRON ALL
8 12 9
0.53000000
0.53000000 0
#
Zn ALLELECTRON ALL
8 12 10
0.34000000
0.34000000 0
#
Ga ALLELECTRON ALL
8 13 10
0.49000000
0.49000000 0
#
Ge ALLELECTRON ALL
8 14 10
0.54000000
0.54000000 0
#
As ALLELECTRON ALL
8 15 10
0.52000000
0.52000000 0
#
Se ALLELECTRON ALL
8 16 10
0.51000000
0.51000000 0
#
Br ALLELECTRON ALL
8 17 10
0.50000000
0.50000000 0
#
Kr ALLELECTRON ALL
8 18 10
0.50000000
0.50000000 0
#
I ALLELECTRON ALL
10 23 20
0.50000000
0.50000000 0
#

42
data/POTENTIAL
View file

@ -3950,15 +3950,15 @@ H ALLELECTRON ALL
0.20000000 0
#
He ALLELECTRON ALL
2 0 0
2 0 0
0.20000000 0
#
Li ALLELECTRON ALL
3 0 0
3 0 0
0.40000000 0
#
Be ALLELECTRON ALL
4 0 0
4 0 0
0.32500000 0
#
B ALLELECTRON ALL
@ -4023,73 +4023,73 @@ K ALLELECTRON ALL
#
Ca ALLELECTRON ALL
8 12 0
0.39000000
0.39000000 0
#
Sc ALLELECTRON ALL
8 12 1
0.38500000
0.38500000 0
#
Ti ALLELECTRON ALL
8 12 2
0.3800000
0.3800000 0
#
V ALLELECTRON ALL
8 12 3
0.37500000
0.37500000 0
#
Cr ALLELECTRON ALL
8 12 4
0.37000000
0.37000000 0
#
Mn ALLELECTRON ALL
8 12 5
0.36500000
0.36500000 0
#
Fe ALLELECTRON ALL
8 12 6
0.36000000
0.36000000 0
#
Co ALLELECTRON ALL
8 12 7
0.35500000
0.35500000 0
#
Ni ALLELECTRON ALL
8 12 8
0.35000000
0.35000000 0
#
Cu ALLELECTRON ALL
8 12 9
0.53000000
0.53000000 0
#
Zn ALLELECTRON ALL
8 12 10
0.34000000
0.34000000 0
#
Ga ALLELECTRON ALL
8 13 10
0.49000000
0.49000000 0
#
Ge ALLELECTRON ALL
8 14 10
0.54000000
0.54000000 0
#
As ALLELECTRON ALL
8 15 10
0.52000000
0.52000000 0
#
Se ALLELECTRON ALL
8 16 10
0.51000000
0.51000000 0
#
Br ALLELECTRON ALL
8 17 10
0.50000000
0.50000000 0
#
Kr ALLELECTRON ALL
8 18 10
0.50000000
0.50000000 0
#
I ALLELECTRON ALL
10 23 20
0.50000000
0.50000000 0
#