Hi,
I was calculated ice cluster's vibration using ph.x.
but no IR peaks appeared.
I don't know the reason.
here my input & output
Normal modes for Wurtzite
&inputph
tr2_ph=1.0d-14,
prefix='ice_scf',
outdir='./out/'
epsil=.false.,
trans=.true.,
asr=.true.
fildyn='dmat.ice'
/
Dear Thomas Brumme,
I'm not familiar with the +U method and this is a general view.
- One possibility is the difference in the relaxation route achieving
the most stable state. In some cases, the system may be trapped in
quasi stable state.
Suppose that you get structure A in QE and struct
Hi Iurii,
I'm working with Vivek on the structure - one question I would have is why is
QE different from VASP? (and which solution is correct?)
In VASP the relaxation is not restricted and since both codes use more or less
the same theory, the difference might come from some
details in the im
> The output structure does not hold the monoclinic symmetry; Hubbard U should
> help it achieve that. However, I do not get it despite using any Hubbard U.
Maybe you can try to impose the monoclinic symmetry (ibrav = 12 or -12), apply
+U, and use cell_dofree = "ibrav" during the vc-relax calcu
