Dear all,
I am trying to calculate the bandstructure of InAs slab using QE-5.1.1.
But, I am getting lots of surface states. I tried hydrogen passivation, but
it did not work. In one paper [1], it has been mentioned that to passivate
the surface dangling bonds in III-V materials, we need to use pse
Dear All,
I am trying to do some calculations on simple silicon with GPU support as a
test case before proceeding serious work.
QE-GPU has been installed by intel cluster suite 13, cuda 5.5 and latest svn
commits of QE and QE-GPU.
MANUAL_DFLAGS = -D__MPICH_SKIP_MPICXX -D__ISO_C_BINDING
Can anyone help me to make scf calculation input file in quantum espresso
for flat type single atom layer CeO2
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Can anyone help me to make scf calculation input file in quantum espresso
for flat type single atom layer CeO2 nanosheet?
On Mon, Aug 24, 2015 at 6:08 PM, xiaochuan Ge wrote:
>
> On 20 August 2015 at 00:40, Venkataramana Imandi <
> venkataramana.ima...@gmail.com> wrote:
>
>> Venkataramana
>
>
>
On 20 August 2015 at 00:40, Venkataramana Imandi <
venkataramana.ima...@gmail.com> wrote:
> Venkataramana
Dear ​Venkataramana,
I have some experience using the Langevin code. ​Before we go further to
understand your problem, I would suggest you to significantly lower the dt
and try again. Pleas
