Dear all,
I splittet a phonon calculation with start_q, last_q and start_irr &
last_irr into each representation. Everything worked perfectly fine with
QE 4.3.1 for my system when I use *.pz.vbc-pseudopotential. But I wanted
to use PAW-pseudopotentials (which I created with atomPAW) and when I
use the same splitting I get differences in the frequencies. I followed
the GRID_example for the AlAs system and got the following differences
in the frequencies:
without splitting:
omega( 1-3) = -0.420632 [THz] = -14.030759 [cm-1]
omega( 4-6) = 22.373134 [THz] = 746.287424 [cm-1]
with splitting:
omega( 1-3) = 0.225621 [THz] = 7.525921 [cm-1]
omega( 4-6) = 22.384860 [THz] = 746.678569 [cm-1]
Did I copied the wrong files for each job or is the a problem with the
code when using PAW-pseudopotentials?
Regards,
Thomas
