Hi Joshua, If you are running a vc-relax calculation, the stress after each relaxation step will be written in the output file (see tag tstress). Is the stress less than the default threshold (see tag press_conv_thr)?
Also, for optimizing lattice parameters of a 2D material you should use the tag cell_dofree="2Dxy" . Regards, Anand Chandrasekaran Post-doctoral researher Materials Research Center Indian Institute of Science On Fri, Oct 14, 2016 at 10:44 PM, Joshua Young <jyoung11...@gmail.com> wrote: > Hi QE community, > > I am attempting to relax the lattice parameters and internal atomic > positions of monolayer MoS2 using a variable cell relaxation. However, > although the atom positions will change over the course of the calculation, > the lattice parameters do not even though the calculation converges. I have > attached my input file here, as well as the atomic positions and lattice > parameters output for five steps of the calculation. I am including van der > Waals correction, spin-orbit coupling, and using fully relativistic > pseudopotentials. > > Could this be because I have started from lattice parameters which are > close to the equilibrium values of MoS2? Or do I simply have a tag wrong in > the input file? > > Any help would be greatly appreciated. > > Thank you, > Joshua Young, PhD > Postdoctoral Research Associate > Naval Research Laboratory > Washington, DC > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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