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fix error in the ECP example

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q-posev 2021-10-25 16:59:50 +02:00
parent 60380da0df
commit 9e53671252
1 changed files with 2 additions and 2 deletions
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@ -206,8 +206,8 @@ H-ccECP GEN 0 1
#+BEGIN_EXAMPLE #+BEGIN_EXAMPLE
num = 8 num = 8
# lmax+1 per atom # lmax+1 per atom: 0 here because no core electrons to be removed
max_ang_mom_plus_1 = [ 1, 1 ] max_ang_mom_plus_1 = [ 0, 0 ]
# number of core electrons to remove per atom # number of core electrons to remove per atom
zcore = [ 0, 0 ] zcore = [ 0, 0 ]