[Pw_forum] Calculation of dynamical matrices

henry odhiambo henod2001 at yahoo.com
Tue Mar 20 07:23:23 CET 2012


Hello every one,
 
I am trying to calculate dynamical matrices using the code ph.x for the input file bellow
 
phonons of gst
 &inputph
 tr2_ph=1.0d-14
 ldisp=.true.,
 nq1=4, nq2=4, nq3=4,
 amass (1)=72.61,
 amass (2)=121.76,
 amass (3)=127.60,
 prefix='gst',
 outdir='./',
 fildyn='dyn'
 
I only get the dynamical matrices dyn1 and dyn2 whereas in the QE examples, they should be from dyn1 to dyn 8. Morover, when I try calculating IFC's in real space using the code q2r.x, I dont get any output. What could be the problem? 
 
Henry Otunga
Dept. of Physics
Maseno University
Kenya
 
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