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<DIV><FONT face=Courier size=2>Ciao,</FONT></DIV>
<DIV><FONT face=Courier size=2></FONT> </DIV>
<DIV><FONT face=Courier size=2>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.</FONT></DIV>
<DIV><FONT face=Courier size=2>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. </FONT></DIV>
<DIV><FONT face=Courier size=2></FONT> </DIV>
<DIV><FONT face=Courier size=2>Can anyone offer assistance? Many
thanks</FONT></DIV>
<DIV><FONT face=Courier size=2></FONT> </DIV>
<DIV><FONT face=Courier size=2>Jonathan Breeze</FONT></DIV>
<DIV><FONT face=Courier>Physical Electronics and Materials<BR>EEIE<BR>South Bank
University<BR>103 Borough Road<BR>London SE1 0AA<BR></FONT></DIV>
<DIV><FONT face=Courier size=2></FONT> </DIV>
<DIV><FONT face=Courier size=2>(mgo.drho)</FONT></DIV>
<DIV><FONT size=2>
<P><FONT face=Courier></FONT></P>
<P><FONT face=Courier>24 24 24 24 24 24 2 2</FONT></P>
<P><FONT face=Courier>2 7.96600000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000</FONT></P>
<P><FONT face=Courier>282.9003828858 4.0000000000 44.0000000000 0</FONT></P>
<P><FONT face=Courier>1 Mg 2.00 0.0000000000 0.0000000000
0.0000000000</FONT></P>
<P><FONT face=Courier>2 O 6.00 0.5000000000 0.5000000000 0.5000000000</FONT></P>
<P><FONT face=Courier>13824*0.E+0</FONT></P></FONT></DIV>
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