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On Mar 11, 2012, at 13:23 , henry odhiambo wrote:
> I want to extract the charge density for a hexagonal cell.
> Is it possible with the four-index system (hkil)?
tha charge density can be easily extracted either in real
space, rho(r), on a grid, or in reciprocal space, rho(G).
Making the connec
?%%
Since I am interested to do nmr calculations on some complexes containing? C, H
I appreciate any help.
Best regard
Mohamed
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Hi,
i wonder if it is safe to remove tmp/_ph0/{PREFIX}_qxx directories after
the calculation on xx q-point and obtaining elph files for correcponding
q-point?
i have 64 q-point and 35 of them are completed, tmp files are 123gb and
increasing. i want to have some space by removing these directo