Dear *Prof. Paolo, *Giuseppe*, *ashkan Thank you for your valuable
suggestions.
After analyzing the structure I think the whole mess is done by surface
dangling bonds.Here I don't want to saturate the surface as I have
interested to simulate the excitonic and optical properties of the bear
clus
> Use more intense kpoint mesh.
No, this is useless. 0D systems have molecular-like flat rather than dispersed
energy levels in the reciprocal space. There is no reason to sample the
Brillouin zone with more k-points.
HTH
Giuseppe
On Friday, April 21, 2017 05:06:42 PM ashkan shekaari wrote:
>
Dear Naren,
Increase ecut. Use more intense kpoint mesh.
On Apr 21, 2017 4:50 PM, "Giuseppe Mattioli"
wrote:
>
> Dear Naren
> Your calculation is very expensive, and calculations of 0D objects in a
> plane-wave/PBC framework are often prone to convergence issues. This said,
> you
> can try to
>
Dear Naren
Your calculation is very expensive, and calculations of 0D objects in a
plane-wave/PBC framework are often prone to convergence issues. This said, you
can try to
1) perform a simple calculation of the PbSe unit cell with the same
pseudopotentials. Are there similar convergence probl
On Fri, Apr 21, 2017 at 12:36 AM, Narendranath Ghosh
wrote:
> iteration # 81 ecut=30.00 Ry beta=0.70
>[...]
> total energy =2098.58547221 Ry
this value is clearly absurd, very likely as a consequence of a wrong
structure. Please check your structure with xcr
Dear all!
I am currently trying to optimizing a Pb180Se180 cluster using QE.
But after 83 iterations it didn’t get converged.
*Input *
calculation='relax',
outdir='/staging/op/NAREN_USC/PbSe_360_FINAL_based_Pb68Se68/OUTPUT',
prefix='PbSe-360',
pseudo_dir='/staging/op/NAREN_USC/PbSe