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AdityaRoy-1996 / Phonopy_VESTA

Export Eigenvectors from Phonopy format to VESTA
GNU General Public License v3.0
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How to move an atom to a certain vector direction #2

Closed sumanchowdhury88 closed 9 months ago

sumanchowdhury88 commented 1 year ago

This program is running fine. But, I have a question, suppose I want to move a certain atom to a particular vector direction given by this code, what is the procedure for that?

AdityaRoy-1996 commented 1 year ago

This code only visualises phonon eigenvectors. to create displacements, you can use the modulation tag in phonopy.

AdityaRoy-1996 commented 1 year ago

Lets say you want to displace a particular atom by 2 angstrom, you have to find the unit vector along that direction, multiply it with your required magnitude and then subtract or add the resulting vector to the initial position of the atom. This will give you the new position of the displaced atom in that direction.

you can find the eigenvector directions from the vectors option in edit menu.

Refer to basic vector algebra of lines of any basic math book.

AdityaRoy-1996 commented 9 months ago

Lets say you want to displace a particular atom by 2 angstrom, you have to find the unit vector along that direction, multiply it with your required magnitude and then subtract or add the resulting vector to the initial position of the atom. This will give you the new position of the displaced atom in that direction.

you can find the eigenvector directions from the vectors option in edit menu.

Refer to basic vector algebra of lines of any basic math book.