Search found 1 match

by modey3
Sun Jan 04, 2009 4:39 am
Forum: VTSTTools
Topic: script chg2cube.pl
Replies: 9
Views: 192508

Re: script chg2cube.pl

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 ...