On Thu, Mar 14, 2019 at 11:32 AM Ubaid Mohd wrote:
But sir in some case it works.
>
and in some it doesn't.
So, what should I do for the this type of problems
>
provide input lattice vectors with more significant digits, or (better) use
"ibrav" to set the correct lattice; provide input atomic
But sir in some case it works. So, what should I do for the this type of
problems because same calculation is running without any error on my PC and
it crashing on clustures.
*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*
It's a frequently reported problem, due to the usage of "ibrav=0" with
lattice vectors or atomic positions not exactly symmetric. ibrav=0 should
not be used for systems having some symmetry.
Paolo
On Thu, Mar 14, 2019 at 5:58 AM Ubaid Mohd wrote:
> Dear all QE users,
> I am doing charge
Dear all QE users,
I am doing charge density difference calculation of two different layer
system. After doing the scf calculation of complete system, I need to do
same scf calculation for both the isolate monolayers separately keeping the
size of unit cell and atomic postion of the atom same. I
