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General Questions and Answers / Re: POSCAR: Import-Export Issues
« on: April 29, 2016, 12:05 »
Hi Mark,
VNL has not changed your unit cell, i.e., it is still hexagonal. The lattice vectors are also exactly the same as you defined them originally. In the POSCAR_after, VNL has just rotated the original Cartesian coordinate system about the c-axis. Since the atom positions are given with respect to the lattice vectors (i.e., in 'Direct'), this rotation had no effect on the atom coordinates given in the POSCAR file.
Note that you may also see this rotation as a rotation of the whole lattice and its lattice vectors (defined in POSCAR_before) about the c-axis.
Regards,
Petr
VNL has not changed your unit cell, i.e., it is still hexagonal. The lattice vectors are also exactly the same as you defined them originally. In the POSCAR_after, VNL has just rotated the original Cartesian coordinate system about the c-axis. Since the atom positions are given with respect to the lattice vectors (i.e., in 'Direct'), this rotation had no effect on the atom coordinates given in the POSCAR file.
Note that you may also see this rotation as a rotation of the whole lattice and its lattice vectors (defined in POSCAR_before) about the c-axis.
Regards,
Petr