[Pw_forum] Charge Density

2012-03-11 Thread henry odhiambo
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[Pw_forum] Charge Density

2012-03-11 Thread Paolo Giannozzi
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

[Pw_forum] read_pseudo_gipaw : error # 1

2012-03-11 Thread mohamed makhyoun
?%% Since I am interested to do nmr calculations on some complexes containing? C, H I appreciate any help. Best regard Mohamed ? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120311/8f4a6d7a

[Pw_forum] tmp/_ph0/{PREFIX}_qxx directories, safe to remove?

2012-03-11 Thread bahadir
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