nctionals? the logic of PW/src/electrons.f90 is
> quite complicated and there are several points in which one can check
> if (last_step .and. .not. scf_must_converge). If you send me a fragment
> of the output, I can have a look.
>
> Best wishes,
> Davide
>
>
> On 1
Dear all,
i am trying to do some optimizations with PWSCF v.5.0 and I have the
following problem.
I want to let a optimization to continue, even if the scf has not fully
converged. As I have under stood the QE documentation, one need to set the
tag scf_must converge, as i have done in my input file
Fermi-Dirac broadening; a
> similar value with Gaussian broadening is indeed quite different
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
> -=*=-=*=-=*=-=*=-
> Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> Physikalisch-Chemisches Institut der Universitaet Zuerich
> Tel: +41 44 63 54 497 / Mobile: +41
Dear all,
i am trying various hydride functionals for my calculations, and i have
noticed that the time required for the same system calculated with PBE0 and
with HSE06 are comparable. this seems kind of strange to me as the original
publicaltion of HSE06 (Hyde et al. J Chem Phys, 2003, 118, 8207)
based on RW86,
is that right? I would try the setting dft='NOX-PW-PW96-(anything else?)'.
Does anybody can tell whether is settings is reasonable?
best wishes
florence liu
TU Munich
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Dear all,
i have been looking through the file Modules/funct.f90 and i have found
something which confuses me a little.
according to the file the vdw-df2 functional is "defined" as
"sla+pw+rpb+vdw2". however the corresponding reference (Lee et al., Phys.
Rev. B 82, 081101 (2010)) mentions that the
Dear all,
I am trying to perform a PBE0 calculation with PAWs in QE 5.0. However, I
get the error messages
task # 2
from setup : error # 1
HYBRID XC not implemented for USPP or PAW
and
task # 6
from setup : error # 1
HYBRID XC not i
