8000 failed to read VASP: no atoms or `Number of atom types mismatches the number of counts` · Issue #60 · grimme-lab/mctc-lib · GitHub
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failed to read VASP: no atoms or Number of atom types mismatches the number of counts #60

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e-kwsm opened this issue Apr 27, 2023 · 1 comment · Fixed by #64
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failed to read VASP: no atoms or Number of atom types mismatches the number of counts #60

e-kwsm opened this issue Apr 27, 2023 · 1 comment · Fixed by #64
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@e-kwsm
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e-kwsm commented Apr 27, 2023

mctc-lib cc30341 compiled by GCC 10.2.1 on Debian bullseye.

Prepare the following POSCAR:

POSCAR
3.0
1.0  0.0  0.0
0.0  1.0  0.0
0.0  0.0  1.0
 S
 1
direct
0.0  0.0  0.0

mctc-convert converts the file successfully:

$ mctc-convert POSCAR -o xyz -
1
poscar
S            0.00000000000000        0.00000000000000        0.00000000000000

However, if the indentation of the ion species and numbers are removed, i.e. changed to

S
1

mctc reads nothing:

$ mctc-convert POSCAR -o xyz -
0
poscar

Also, Number of atom types mismatches the number of counts is issued if changed to:

Si
1

 S
1

S
 1

The error does not occur if the above patterns are indented.

If the number of the ions are increased to ten,

  • good: S\n10, Si\n10, Si\n10, Si\n 10
  • bad: S\n10, S\n 10
@e-kwsm
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e-kwsm commented Apr 27, 2023

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

@awvwgk awvwgk added the bug Something isn't working label Apr 27, 2023
@e-kwsm e-kwsm mentioned this issue Aug 28, 2023
Closed
@awvwgk awvwgk mentioned this issue Jul 28, 2024
Merged
@awvwgk awvwgk closed this as completed in #64 Aug 1, 2024
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Add fix for reading poscar reading awvwgk/mctc-lib
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