Hello all,
I am investigating single TM dopant in wide band gap semiconductors such
as Co in ZnS. I am using a 64 atoms supercell where I replaced one of
the Zn atom with a Co atom. I tested several convergence with respect to
the supercell size. My results seem fine except the band gap. Now I
Dear Bouafia,
you might look for parallelization hints on the website. The correct use
of the available resources depends on the architecture of your computer and
on the size of the calculation.
You should first understand if the result you find in terms of
computational time are due to the fact
Dear Shuai,
I cannot reproduce the error, I have copied the input file attached in your
last email and launched band_interpolation.x with qe version 7.2, using the xml
file of pbe_fourier example. It works as expected.
IC
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The Quantum ESPRESSO comm
Hi
For two nodes of 18 processors each, how to choose the number of processors
(-np with -npool) because the calculation with a single node (-np 18) is much
faster than that with two nodes (-np 36).
Sincerely
H Bouafia
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The Quantum ESPRESSO community
Dear Vishva,
I'm maybe misunderstanding your question, but are you looking for the
properties of a N2 molecule?
You're speaking about the magnetization of N2 that indeed should turn out
to be zero. However your input file contains 20 atoms.
If you try to visualize your structure, that is always a
