Dear All
I am trying to run Pwgui-5.3.0 in fedora 23(64 bit) OS. my system spec are
Intel Core duo with 4Gb ram. when i hit
./pwgui
with PWgui-5.3.0 folder i am getting the following error meassage
I checked installed packages and i already have itk itcl and tk tcl in the
following path
By the way: in the provided input, eamp=0 implies "no electric field"
Paolo
On Sun, Jan 31, 2016 at 7:25 PM, Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:
>
> Dear Jaret
> Sometimes it happens that we simply do not have any useful answer...
> You are mixing an impressive amount of
Dear Jaret
Sometimes it happens that we simply do not have any useful answer...
You are mixing an impressive amount of "non standard" DFT features
like electric field, full DFT+U method, in a junction between strongly
correlated, open-shell systems. If something goes wrong it is *very
Dear allI am facing some strange problem about all versions from 5.0 to 5.3.0
of Quantum Espresso. I serached archievs at pwscf forum but could not solve
this problem.
I am using Fedora GNU Fortran (GCC) 4.8.3 20140911 (Red Hat 4.8.3-7).This error
also appears for parallel and serial
Dear Kanak,
>
> "However, a different definition holds for finite systems. In this case, the
> electron affinity is defined as
> EA=E(N)-E(N+1) where E(N) and E(N+1) are the total ground-state energies in
> the neutral (N) and single charged (N+1)
> configurations"
>
this is the so-called
Dear Researchers
Could you please tell me how can I calculate electron affinity using
quantum espresso pwscf package? In a reference, I found the definition to
be:
"However, a different definition holds for finite systems. In this case,
the electron affinity is defined as EA=E(N)-E(N+1) where
