[Pw_forum] drho calculation

[Jonathan Breeze]

Ciao,

I have been attempting to produce a drho file using the phonon code (ph.x) for MgO.  I have succeded is calculating the dynamical matrix (after scf for q=0 and non-scf for q calulations) which gives accurate phonon dispersion curves compared to neutron diffraction data.
When I run ph.x to calculate a drho file, it generates 3 files (.drho1, .drho2 and .drho3) each about 220K  which contain a lot of numbers.  Following this, a the .drho file (shown below) is produced which seems a little truncated at 1K and the 13824*0.E+0 seems rather suspicious.  This doesn't seem right to me.  

Can anyone offer assistance? Many thanks

Jonathan Breeze
Physical Electronics and Materials
EEIE
South Bank University
103 Borough Road
London SE1 0AA


(mgo.drho)

24 24 24 24 24 24 2 2

2 7.96600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

282.9003828858 4.0000000000 44.0000000000 0

1 Mg 2.00 0.0000000000 0.0000000000 0.0000000000

2 O 6.00 0.5000000000 0.5000000000 0.5000000000

13824*0.E+0


-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20030402/5c9b74df/attachment.htm