Hi,
In your example with (1. 0. 0.) it means that what is plotted in the
partial charges (or partial DOS) as pz, points into the crystallographic
x-axis (I guess it interchanges px and pz). I'm not sure if such a
rotation would ever be necessary.
In your input file you have (1. 1. 1.), which
Dear All,
I would like to calculate orbital projections for the Y_lm basis
(spherical harmonics) along some generic quantization axis using QTL
program.
Below I paste an exanple case.inq input file from the manual (page 206).
When "loro" is set to 1 one can set a "new axis z".
Is that
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