Hi,
I think I found a small bug in the function reading CHGCAR-files. When there are negative values in the positions of the atoms their positions are read in without the minus signs, e.g. for this set of coordinates:
Direct
0.633302 0.832574 0.480461
0.366698 0.167426 0.519539
-0.015159 0 ...
Search found 1 match
- Mon Oct 12, 2015 3:50 pm
- Forum: Bader
- Topic: Bug in reading CHGCAR when atomic coordinates are negative
- Replies: 0
- Views: 35959