Closed e-kwsm closed 2 months ago
If the number of elements are two, mctc reads POSCAR successfully independently of the length of symbols and indentation.
poscar
3.0
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
B N
1 1
direct
0.0 0.0 0.0
0.5 0.5 0.5
mctc-lib cc30341ec6a6c319489c4b4b5f7f2178db7a142d compiled by GCC 10.2.1 on Debian bullseye.
Prepare the following POSCAR:
mctc-convert
converts the file successfully:However, if the indentation of the ion species and numbers are removed, i.e. changed to
mctc reads nothing:
Also,
Number of atom types mismatches the number of counts
is issued if changed to:The error does not occur if the above patterns are indented.
If the number of the ions are increased to ten,
S\n10
,Si\n10
,Si\n10
,Si\n 10
S\n10
,S\n 10