[Pw_forum] optimization problem in mos2 nanoribbon

gyanu khatri gyanukhatri7 at gmail.com
Sat Sep 19 15:04:25 CEST 2015


these are the curves that i've obtained from the convergence tests for
ecut, k-point and lattice parameter.
all other things are consistent with the papers but the value of the cell
parameter comes out to be less.
actually it is found to be 3.17 angstrom but in my convergence test it
comes out to be 3.04 angstrom.
here i've shared the input file for the convergence of lattice parameter
and some papers about mos2-nanoribbon.
the size of the output file is large and i,m unable to share it.

please anyone of you, if you have the input file for nanoribbon of any
material (may be graphene), plz send to me that would help me to complete
my dissertation of my masters level.
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