Dear we users
If I import van der Waals correction grimme dftd2 to relaxation of a
system, get relaxed position, then run a scf calculation without this
correction and then run a phonon calculation, is it a right calculation?
Or I have to consider the correction for all calculations?
Kind regards
Dear All,
I am working on optical properties of perovskites. I have
determined graphical behavior of refractive index, extinction coefficient,
reflectivity, energy loss function as a function of frequency. when I move
to absorption coefficient, it needs specific wavelength [image:
It is indeed possible The projection is done onto the atomic wave functions
that are present in the pseudo potential file. It is not mandatory to build the
pseudo potential of an atom using the ground-state configuration. In some
cases, it can be recommended (if not mandatory!) to generate
Dear Mahendra Jalkhediya
I have reached converged end(espresso-5.2.0 , in 38 iterations) in your
input file by changing these parameter: starting_magnetization = 0.1D0
*to* starting_magnetization(2)
= 0.1D0, smearing='gaussian'* to* smearing='mp', mixing_beta = 0.5D0
*to* mixing_beta
= 0.3D0 and
hi every one
in my one of lithium adsorbed graphene system , i calculated pdos .
output file creates 1s orbital and 2p orbital file .i dont understand why
lithium atom generates p orbital pdos file.below i attach outputs of
this.please explain one ...thanks in advance.
outdir =
