Dear Bushan,
it is perfectly fine. Actually, smearing is in general more reliable and
better tested than tetrahedra. The latter can be more efficient, it may
give nicer picture for the density of states (DOS), and avoids introducing
an arbitrary smearing value.
In particular, in the case of graphe
Dear QE experts,
I have extracted DOS of a 50 atom graphene system.
While performing SCF I have considered occupations=smearing, smearing=mv,
degauss=0.005.
However, while performing "NSCF", I forgot to change the occupations to
Tetrahedra and left the occupations option same as in SCF
(occupation
Dear QE experts,
I have extracted DOS of a 50 atom graphene system.
While performing SCF I have considered occupations=smearing, smearing=mv,
degauss=0.005.
However, while performing "NSCF", I forgot to change the occupations to
Tetrahedra and left the occupations option same as in SCF
(occupation
Dear all,
I would like to ask a question regarding the method to interpolate q-mesh as
described in
arXiv:cond-mat/0504077 as implemented in Quantum espresso. To obtain an
accurate result we should study the convergence of \lambda as a function of
k-mesh and q-mesh. In that paper, the phonon li
Paolo,
pw_b3lyp b3lyp-O
pw_dft dft8
pw_noncolin noncolin
noncolin-constrain_atomic
noncolin-constrain_total
pw_relax relax-bfgs_ndim3
pw_pawatom paw-vcbfgs
pw_vdw vdw-d
vdw1
vdw2
vdw5
vdw6
pw_xdm xdm
Above is a list of tests which look like convergence problems. I grabbed
b3lyp-O.in and ran this
Dear all!
Is it possible to separate forces on an atom-to-atom basis (A-B, A-C, B-C, in a
compound with atomic species A,B,C, for example)?
Grimme-D2 seems to describe a H-bonding phenomena quite well (judging from the
orientation of H---Br) but being able to actually read the force (from tprnf
Hello
I want to calculate absorpation light for perovskite. so how do not
apsorpation calculated in the quantum espresso package .if using tddft
pakage or other package and how calculation.
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-- Forwarded message --
From: "ali mehdizadeh"
Date: May 23, 2017 3:21 PM
Subject: [Pw_forum] how to calculation absorpation light in the quantum
espresso
To:
Cc:
Hello
I want to calculate absorpation light for perovskite. so how do not
apsorpation calculated in the quantum espre
Thanks
در تاریخ 22 مهٔ 2017 19:58، "shivam kansara" نوشت:
Dear Nasim Ha
Pl refer
http://qe-forge.org/pipermail/pw_forum/2012-July/099147.html
On Mon, May 22, 2017 at 7:47 PM, Nasim Ha wrote:
> Dear all,
> I want to calculate charge density of lowest unoccupied (LUMO). At
> first, I run pw.
Hi Aldo,
The critic2 program can help you with this by calculating a core
contribution using its internal density tables:
https://github.com/aoterodelaroza/critic2
If in your system you have, say, C, H, O, and N, and the pseudos
represent the usual number of electrons, you can do:
crystal bleh.
Dear QE users,
I am trying to work out the Bader analysis on my system (molecules adsorbed
on a metal surface) with the complication that I used US pseudos and I
would not like to re-run it with PAW ones. So I tried the easiest option,
i.e. with the charge density as-is but the result was not sati
Leave a space between ATOMIC_POSITIONS and {crystal}
P.
On Tue, May 23, 2017 at 7:30 AM, wrote:
> Hi,
> I am trying to run bandstructure calculation for phosphorene sheet using
> Quantum Espresso,
>
>
> Phosphorene has orthorhomic lattice space group =4 So as per QE manual i
> kept ibrav=4
>
>
Dear QE Users & Developers,
I am a master student and I am trying to investigate the reaction of
molecule with an interface under high pressure and shearing effect. I know
that Quantum Espresso can do ab initio molecular dynamic and it seems fit
my needs. However, it lack of methods to simulate sh
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