Hello,
I'm getting the same error. I am just running a 16 atom Fe and 1 N supercell. I enter the atomic numbers as:
26 7
and I get the "NUMBER OF ELEMENT TYPES DOES NOT MATCH NUMBER OF ATOMIC NUMBERS GIVEN" error
My CHGCAR file looks like:
FeN Oct Bulk Calc
1.00000000000000
5.740000 0 ...
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- Sun Jan 04, 2009 4:39 am
- Forum: VTSTTools
- Topic: script chg2cube.pl
- Replies: 9
- Views: 192508