Don't forget END command after NEWK
Try this:
NEWK
8 8
1 0
END
ORBITALS
Pd_Cu_Act
1 0
END
END
denkos
@denkos
Posts
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Problem with COs: Crystalline Orbitals
Don't forget END command after NEWK
Try this:
NEWK
8 8
1 0
END
ORBITALS
Pd_Cu_Act
1 0
END
END