Dear Baroni,
Thanks a lot for your advice. I want to simulate equation of states for cubic
CsI. I considered 5s2 5p6 6s1 as the valence electron configurations for Cs. In
the input file of the ld1.x for Cs is:
&input
title='Cs',
zed=55.,
rlderiv=2.50,
eminld=-4.0,
ema
On Wed, 14 Nov 2007, ?? ?? wrote:
YL> Dear Baroni,
dear yan li,
this is only a partial answer to stefano's questions.
what are the input parameters where you get the bad results.
what tests did you do to confirm the validity of your and
the I pseudopotential?
you have to explain what you did a
On Nov 14, 2007, at 4:03 , ? ? wrote:
> Thanks a lot for your advice. I want to simulate equation of states
> for cubic CsI.
get the pseudopotentials for Cs and I on pwscf.org and try those first.
Once you have obtained a decent equation of state, you can start to
experiment with different pse
Thanks to all of you for the helpful advices.
The Cs pseudopotential on pwscf.org considers only one electron. But more
electrons should be considered as valence electrons if I want study the
characters of Cs under very high pressure. Therefore, I considered the
configurations 5s2 5p6 6s
On Nov 15, 2007, at 3:26 , ? ? wrote:
> The Cs pseudopotential on pwscf.org considers only one electron.
> But more electrons should be considered as valence electrons if
> I want study the characters of Cs under very high pressure.
> Therefore, I considered the configurations 5s2 5p6 6s1 for
Hi! I understand from Paolo that the PP that he refers to is not the
one originally used in our paper. It may be boring to copy by hands,
but the form of the PP used therein is reported in the text of the
paper. Cheers - Stefano Baroni
On Nov 15, 2007, at 11:46 AM, Paolo Giannozzi wrote:
>
Dear all,
I was using a pseudopotential made by ld1.x to simulate the equation of
states. But the equilibrium lattice parameters are much larger than the
experiment. No improvements have been achieved although rcut is increased in
the pseudopotenitals. Would you please tell me what else c
Dear Yan Li,
please let us know which system are you studying, as well as more
details on your calculation. The behavior you observed may depend on
your pseudopotential, or on some know failure of dft, or on many
other reasons.
Also, please do not forget to include your affiliation in the s
