Hello,
I tried calculating a SiO2 slab with some adsorbate (optimized with PBE
using PAW) with TPSS, but I'm getting the following error:
task #80
from cdiaghg : error # 4
eigenvectors failed to converge
I read in the FAQ that this could be caused by bad
Hi Mehrdad,
On Sat, Jun 1, 2019 at 1:58 PM mehrdad zamzamian <
mehrdad.zamzam...@gmail.com> wrote:
> With regard
> Dear Kevin
> 1) Actually, my reference is computational material science 44(2008)
> 690-694 (although they reported delta(E)= -0.456 eV/atom that i don't know
> what it is. because
... of course, I meant “one”, not “zero” ... SB
___
Stefano Baroni, Trieste -- http://stefano.baroni.me
> On 1 Jun 2019, at 13:17, Stefano Baroni wrote:
>
> Not sure what you want to compute, but the dielectric constant of a 2D
> material is either zero or ill-defined, according to how you
Not sure what you want to compute, but the dielectric constant of a 2D material
is either zero or ill-defined, according to how you see it. Try for yourself
what happens by doubling the interplanar spacing, which should not matter if
you are interested in the properties of an isolated 2D sheet.
With regard
Dear Kevin
1) Actually, my reference is computational material science 44(2008)
690-694 (although they reported delta(E)= -0.456 eV/atom that i don't know
what it is. because i said that it must be 1.6 eV according to
https://doi.org/10.1080/09506608.2018.1560984). i also used
hi all,
i did PHONONIC calculation and DYNMAT calculation for calculating of dielectric
constant of a 2d material. my out file is:
Program DYNMAT v.6.3MaX starts on 1Jun2019 at 20: 7:51
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials;
Dear Lorenzo,
Thank you for your email and suggestion.
The calculation flow for XAS with Xspexctra as follows:
Firstly, prepare the GIPAW Pseudopotential.
Secondly, extract the core wavefunction
Thirdly, prepare input file and run SCF
Finally, prepare input file and run Xspectra.
Considering
