On Fri, Mar 15, 2019 at 6:57 PM Sylwia Golab
wrote:
>
> the program fs.x in the qe-6.4 package gives me a messages:
>
> * Message from routine pw_readschema_file: failed retrieving input
> info from xml file, please check it*
>
are you using Intel v.12? it should not be a problem, the in
SCAN is numerically better behaved than other Meta-GGA's, but cells with a
lot of empty space are still problematic. See for instance this:
https://gitlab.com/QEF/q-e/issues/32
Paolo
On Fri, Mar 15, 2019 at 1:55 AM ? ?? wrote:
> Hello,
>
>
>
> My question is how to calculate scf energy of water
Dear Ernane,
Have you thought of using a more sophisticated method (like GW) on [CO3]-
to calculate its EA? This would give you the energy of [CO3]2- in vacuum.
Best,
Michal Krompiec
University of Southampton & Merck KGaA
On Fri, 15 Mar 2019 at 18:22, Ernane de Freitas Martins
wrote:
> Dear Gius
Dear Giuseppe,
I really appreciate your answer. Thank you very much for using your time to
answer my question.
I'll think on your suggestion about trying hybrid functionals. The point is
that I need to estimate the solvation energy for carbonate ion using the
environ module, then I'll need to run
Dear Ernane
Your question contains part of the answer! Carbonate ion (CO3 2-) is
not stable outside water, and calculations of its properties in gas
phase are likely not so meaningful, but in the case of model
thermodynamics cycles (e.g. Born-Haber). The excess negative charge is
unbound
Dear all,
the program fs.x in the qe-6.4 package gives me a messages:
Message from routine pw_readschema_file:
failed retrieving input info from xml file, please check it
and:
1 bands found crossing Ef =0.00
so it cannot read Fermi energy.
As far as I understand, the p
Hello,
I'm experiencing a problem to run a negatively charge molecule in quantum
espresso. The system is CO32-.
I try both vacuum and solvated (environ) calculations. The solvated one
works fine.
The problem is the calculation in vacuum. It never give the first ionic
step because the SCF accurac
Dear Jing
When reporting errors you should also share the whole input file.
Otherwise nobody will be able to help you.
HTH
Giuseppe
? ?? ha scritto:
Hello,
My question is how to calculate scf energy of water molecule in
large cell size of 12 angstrom. The energy cutoff is at 160 ry. The
thank you Professor
On Fri, Mar 15, 2019 at 3:40 AM Paolo Giannozzi
wrote:
> You are thinking to the so-called "conventional" (simple cubic) cell, but
> QE uses the "primitive" (smallest) cell
>
> Paolo
>
> On Thu, Mar 14, 2019 at 7:17 PM yasmin kani wrote:
>
>> I can't understand the concept i
