[Pw_forum] phonon dispersion calculations
Tuhina Kelkar
tr.kelkar at ncl.res.in
Tue Aug 8 13:37:05 CEST 2006
Hi! I am a new user of QEspresso. I want to use it to calculate the phonon dispersion for MgH2 along the following high symmetry points: Gamma to X to M to Gamma to Z to R to A to Z.
But I am not being able to construct the matdyn.in file. How does one decide on the number of q-points? And how to go about creating this list of q-points to be used in matdyn.in?
I have already obtained the IFC's and the following is the resulting q2r.out file:
reading grid info from file dyn0
reading force constants from file dyn1
Dielectric Tensor not found
nqs= 1
q= 0.00000000 0.00000000 0.00000000
reading force constants from file dyn2
nqs= 1
q= 0.00000000 0.00000000 -0.74850299
reading force constants from file dyn3
nqs= 2
q= 0.00000000 -0.50000000 0.00000000
q= 0.50000000 0.00000000 0.00000000
reading force constants from file dyn4
nqs= 2
q= 0.00000000 -0.50000000 -0.74850299
q= 0.50000000 0.00000000 -0.74850299
reading force constants from file dyn5
nqs= 1
q= -0.50000000 -0.50000000 0.00000000
reading force constants from file dyn6
nqs= 1
q= -0.50000000 -0.50000000 -0.74850299
q-space grid ok, #points = 8
fft-check success (sum of imaginary terms < 10^-12)
Thanks in advance.
Tuhina
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