Dear Jibiao,
1. You didn't tell us what you want to do and just claimed that QE is
wrong for a molecule.
2. You wrote "[...] results from QE 5.1 are completely wrong [...]
results from QE 6.1 is also unsatisfying; the 2pz states should not be
populated at a deep level below -28 eV? "
3. I to
Dear Prof. Nicola Marzari,
Thank you so much for finding time to handle my email. The input of the CO
molecule should be okay because in the calculations of projected pdos onto
molecular orbitals everything must be kept exactly the same as the CO/Fe(100)
adsorption system (scf). Any input chan
Dear Jibiao,
It’s an issue of credibility - if your input points to an inability of doing a
correct calculation noone is going to bother checking further.
I think everyone was already supernice at looking at your input.
Nicola
Sent from a tiny keyboard... Contact info:
http://theossrv1.epfl.c
Dear Pascal Boulet,
Thank you very much for your reply. I think that's not the key of the problem.
The question is why QE 6.1 produced acceptable pdos for the CO molecule, but QE
5.1 not. Obviously QE 5.1 has a bug in pdos calculations with kpoints. Davide
Ceresoli got similar observation. Doe
Paolo:
I'm sorry for intercepting you discussion, but... You are saying that
forces always belong to the totally symmetric rep of a given group.
Would it be possible, however, for some complicated electronic
structure that KS solutions exhibit lower symmetry than the
corresponding Hamiltonian? In q
Dear QE users,
I need xc contribution for each Kohn-Sham states, could anyone please tell
me how I can get the same.
Thanks and Regards,
--
Manoar Hossain
Research Scholar
School of Physical Sciences
NISER, Bhubaneswar
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Dear QE users,
Can anyone give mi some informations about calculating the scattering of
rigidly shifted atomic potentials? In particular interesting for me is the
validity of the approximation underlying the equation of electron-phonon
coefficients g.
Thank you in advance,
Artur
Czestochowa Unive
Thank you very much. I'll also try Co3O4 with ELK.
D.
On 10/09/2017 02:30 PM, Ary Junior wrote:
> Hi Jia,
>
> I would start with Elk and I'm sending an example input file. More
> information
> about essential convergence tests necessary to obtain some initial results
> can
> be found at
>
>
Choose &DOS instead of &inputpp in your dos input.
On 10-Oct-2017 1:38 PM, "Sudha Priyanka" wrote:
> Dear Manu
>Thank you for your suggestion. I tried and its work. Now I am trying to
> plot dos and band in qe-6.1, while running dos and pdos I got the following
> error
>
> Program DOS v
Dear Jibiao,
what Pascal wrote is a first source of problems in your input - in fact
the distance between the different CO molecules of the repeated unit
cells is quite small with only ~5 A. Furthermore, please correct me
someone if I'm wrong, but if you want to use exact exchange (you specify
Hello,
I may be wrong but your input file looks strange: you have an isolated molecule
(CO) but you specify 6 as a Bravais lattice and a mesh of k-points.
I would choose ibrav=0, kpoint=gamma, assume_isolated=… , and a big box to be
sure the molecule is isolated. Perhaps you will get better res
Dear Jia,
restarting GIPAW after a DFT+U calculation works in 6.1. It
needs some fix in the SVN version (marked on my agenda).
Best,
Davide
On 10/09/2017 06:20 PM, Jia Chen wrote:
> Dear Davide,
>
> Thank you very much for this. I will try to do some more digging into this
> issue.
Dear QE user,
Can we get the entropy from QE?
And How to calculate the entropy by QE？
Thanks,
Clarence
Department of Materials Science and Engineering
City University of Hong Kong
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Dear Manu
Thank you for your suggestion. I tried and its work. Now I am trying to
plot dos and band in qe-6.1, while running dos and pdos I got the following
error
Program DOS v.6.1 (svn rev. 13369) starts on 10Oct2017 at 12:38: 5
This program is part of the open-source Quantum ESPRE
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