d3q Code

Fixed *-format output that could cause problems

Manual of the QHA code

QHA can do calculation at finite pressure, also added example

Adapted for moved (again) xc library

Very simple and crude code to plot the phonon bands projected on an atomi species (not atom).
Can be plot with this gnuplot cod for three atomic species, for two species it is easier, for four species it cannot be done just with colors

nat3=18
rgb(r,g,b) = 65536 * int(256*r) + 256 * int(256*g) + int(256*b)
p [][0:] for [i=1:nat3] 'freq_full.out' \
u 2:(column(i+5)):(rgb(\
column(3*(i-1)+nat3+6), \
column(3*(i-1)+nat3+7), \
column(3*(i-1)+nat3+8))) \
w l lw 2 lc rgb variable not, \
NaN lc rgb "#ff0000" lw 2 t 'H', \
NaN lc rgb "#7f7f00" lw 2 t '-', \
NaN lc rgb "#00ff00" lw 2 t 'C', \
NaN lc rgb "#007f7f" lw 2 t '-', \
NaN lc rgb "#0000ff" lw 2 t 'O', \
NaN lc rgb "#7f007f" lw 2 t '-'

Fixed spelling

Removed dependency on powell

bug fix, thank to Truong for reporting

Added a nfar option to the d3_q2r input. When set to zero, it produces non-recentered force constants which are very similar to the ones from standard q2r, except that:
1. The cell index is R in crystal coordinates (in q2r it is R+(111))
2. The order of the Rs is different
3. Before every block of R there is the number of vectors in the block

Removed obsolete stuff