Dear all, I want to evaluate the electron phonon coefficient at the K point
which in my system in terms of 2Pi/a is -0.3363921 0.5833565 0.000000 as read
from the scf output. I ran the phonon calculation with a point with negligible
difference namely -0.336392 0.5833570 0.000000 and then I decided to stop the
calculation and put the exact coordinates of the point above but the code
always stops with the error:
>
> >> from phq_init : error # 1
> >> wrong order of k pointsstopping....Although I have deleted the
> >> original .dyn file, I still have the impression that the code still
> >> remembers the first put q point. My question is why would it do that
> >> although I am changing all the names including fildvscf and is it ok to
> >> still run the calculation with the very slightly different initial point
> >> or the code will complain after calculating the frequencies and won't
> >> evaluate the electron phonon coefficient?
Thankss
Elie MoukaesUniversity of NottinghamNG7, 2RDUK
PH INPUT
&inputph
tr2_ph=1.0d-19,prefix='GraK',fildvscf='GraphKdvscf',recover=.true.,trans=.true.,elph=.true.,amass(1)=12.0107,amass(2)=1.00794,outdir='/home_cluster/fis718/eliemouj/espresso-4.3.2/Graphyne/GraphyneK/BOO',fildyn='GraphK.dyn'
/-0.3363921 0.5833565 0.000000
>
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