opti c6 conp PDF nofreq nokpoints title MgO potentials from P.S.Baram and S.C.Parker Phil Mag B 73 1 49 (1996) Generate PDFs for MgO using full range of phonon information PDF code written by Elizabeth Cope (ers29@cam.ac.uk) Phonon information suppressed -- remove nofreq to output standard information -- add arryfreq to output from stored arrays end cell 4.2 4.2 4.2 90.0 90.0 90.0 frac Mg core 0.0 0.0 0.0 2.0 O core 0.5 0.0 0.0 0.84819 O shell 0.5 0.0 0.0 -2.84819 space F M 3 M buck O shell O shell 22764.0 0.149 27.88 0.0000 8.0000 0 0 0 buck Mg core O shell 1428.5 0.2945 0.0 0.0000 8.0000 0 0 0 spring O 74.92 0 shrink 10 temperature 290 pdf rmax 5 rbins 500 unit freq meV end output pdf example44 # # The following is commented because of a problem with the FoX library under the Intel compiler # #output vcml example44