TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2025-01-03 10:06:01 +01:00
Code Issues Projects Releases Wiki Activity

Revert "fix error in the ECP example"

Browse Source 
This reverts commit 9e53671252.
This commit is contained in:
q-posev 2021-10-26 10:34:59 +02:00
parent 9e53671252
commit 33078eeee4
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
trex.org
View File

@ -206,8 +206,8 @@ H-ccECP GEN 0 1
#+BEGIN_EXAMPLE
num = 8
# lmax+1 per atom: 0 here because no core electrons to be removed
max_ang_mom_plus_1 = [ 0, 0 ]
# lmax+1 per atom
max_ang_mom_plus_1 = [ 1, 1 ]
# number of core electrons to remove per atom
zcore = [ 0, 0 ]