On Dec 20, 2012, at 12:25 , Martin Gmitra wrote:
> It seems that Martins-Troullier method for PP
> is more robust.
for phonon calculations in C, I am not sure I would
use USPP or PAW, unless there is a specific reason:
results with norm-conserving PP's are typically very
good and I don't think U
Dear Lorenzo,
The QE code version is 5.0.1. I think that improvement can be achieved
when denser k-mesh for self-consistent
calculation is considered. What still remains puzzling for me is why
other PPs (rrkjus, uspp ak) do not behave
(see attached figure, k-mesh is 40x40) like C.pbe-mt_fhi.UPF? I
Dear Martin,
which version of the code are you using?
bests
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
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Dear Shouting,
Thank you for your answer. I have thought that sum rules can be applied only
for q=0. The output of the dynmat.x says:
%%
Error in routine readmat (1):
Acoustic Sum Rule for q != 0 ?
%%
The q=(0 0.
Dear all,
Let me open question of negative (imaginary) phonon frequencies one
more time to the forum.
I would like to calculate phonon dispersions for graphene. I can not
get rid of negative frequencies
for ZA mode in vicinity of Gamma point. Please have a look at attached
figure, where different
