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When generating a series of POSCAR files with uni-axial strain the second line of the POSCAR unit cell matrix is always slight wrong. As an example, he is the hexagonal unit cell for base lattice parameter of a = 5.000 where the second generated structure is -0.02 Ang compression along only the a-axis.
As can be checked quickly, while the a-axis is compressed correctly, the b-axis is not the proper 5.000 Ang and instead there is a small compression along the x direction of that axis.
The text was updated successfully, but these errors were encountered:
When generating a series of POSCAR files with uni-axial strain the second line of the POSCAR unit cell matrix is always slight wrong. As an example, he is the hexagonal unit cell for base lattice parameter of
a = 5.000
where the second generated structure is-0.02 Ang
compression along only the a-axis.Initial cell (a=5.000 Ang)
Compressed cell (a=4.980 Ang)
As can be checked quickly, while the a-axis is compressed correctly, the b-axis is not the proper 5.000 Ang and instead there is a small compression along the x direction of that axis.
The text was updated successfully, but these errors were encountered: