Dear S.P.,
unfortunately providing help will be impossible if you do not try to CLEARLY
explain what you want to do.
i) You did not say which orientation of the nanoribbon you are considering,
maybe armchair ?
ii) you said that you first considered a width equivalent to 4 atomic lines,
then 8,
Dear All,
I am trying to calculate band structure of phosphorene using hybrid
functional (hse). But I am getting the error "hybrid XC not allowed in
non-scf calculations".
Is there any way to calculate band structure using hybrid functionals?
Piyush Kumar
M. Tech. Student
IIT Kanpur, India
Dear sir
Firstly i am taking Zigzag nanoribbons,and width of the ribbon is 4 ,while
nearest neighbor hopping parameter is equal to 1,while hoppings inside the
leads is t,while hoppings between the lead and the sample is t
itself.,/number of energy points are 200 and upper limit of the energy
inter
Dear QE users
I am trying to run QE-GPU with CUDA 7.0. My code runs fine when i run it
with one mpi process, but when i try it to run with 2 or 3 mpi processes,
it gives me the following error
[newd_cuda_v1.cu:205] qecudaGetLastError() error : kernel
kernel_compute_qgm_na launch failure : invalid
Dear Piyush Kumar,
I wonder if this should already be upgrade to FAQ - in any case, it is
not straightforward to implement the calculation of properties with
hybrid functionals on k points that are not part of a uniform mesh, that
is why to my limited knowledge no DFT-HF code can do it. I c
Dear Dr. Fratesi
Thanks a lot for the clarification. So if I have 28 eigenstates in full
system (molecule+surface) and 14 eigenstates (for gas phase molecule in
same unitcell as that of full system), I can project the whole 28 states
onto 14 molecular states and then looking at HOMO of molecule, i
Dear all,
I am working on optical properties.
I have run dynmat.x file and obtained the output below:
# mode [cm-1][THz] IR Raman depol.fact
1 -487.60 -14.6178 37.7287 277.86090.6461
2 -0.00 -0.0.334597.41700.7437
3 -0
