Summary
The format 'qe/pw/scf' does not give correct atomic coordinate when the input 'ATOMIC_POSITIONS' is written in 'crystal' and the lattice matrix 'cell' is not equal to its transpose 'cell.T'.
The 'cell' matrix is not supposed to be transposed when converting the fractional coordinate to cartesian coordinate.
dpdata Version
0.2.5
Links
https://github.com/deepmodeling/dpdata/blob/master/dpdata/qe/scf.py#L73
Summary
The format 'qe/pw/scf' does not give correct atomic coordinate when the input 'ATOMIC_POSITIONS' is written in 'crystal' and the lattice matrix 'cell' is not equal to its transpose 'cell.T'.
The 'cell' matrix is not supposed to be transposed when converting the fractional coordinate to cartesian coordinate.
dpdata Version
0.2.5
Links
https://github.com/deepmodeling/dpdata/blob/master/dpdata/qe/scf.py#L73