Hello I was trying to post process the data after scf calculation using pp.x to get the wavefunction. I am specifying (0,0,0) as the origin. However, in the output the x coordinate of the atoms are becoming (original coordinate value-a) and y and z coordinate are becoming (a-original coordinate value), where a is the lattice vector. For example If the original coordinate was x y z, then it's becoming x-a, a-y, a-z. I also tried to specify e1,e2,e3 vectors and x0 but the output shows default values from fft calculation.
Kindly let me know if I'm missing something. Thanks a lot in advance. -- Iftikhar Ahmad Niaz Graduate Student Researcher Department of Electrical and Computer Engineering <http://www.ece.ucsd.edu/> University of California, San Diego <http://www.ucsd.edu/> CA 92093,USA
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