20.03.2017 22:11, Dr. K. C. Bhamu wrote:
1. I want to updated Gmax and R-MT*K-MAX after initialisation.
whether I need to redo the initialisation with
updated parameters or I can proceed without initialisation with updated
parameters?
These parameters do not require re-initialization.
In case when you change, for example, Rmt for some atoms, the density
found in the previous calculation will be often worse than an atomic one
from initialization. In such cases I prefer to make the clmextrapol
procedure with its proper adjusting.
2. When we report results in the paper, we report upto maximun 3rd digit
after fraction.
My query is that, if the number in any property (band Gap, Fermi Ene,
dielectric constant, etc.) is not useful after 3rd digit (as we do not
report after it) then upto what accuracy we need to to run scf for -ec
and -cc? Is the number -ec 0.0001 and -cc 0.0001 okay?
This depends on your concrete task: the system under study, the quantity
that you calculate, and this is a huge part of our work: to find the
correct way of calculation. In one of my papers (J of All. and Comp.
2015) I considered it useful to show the whole process for isomer shift
for which even 0.001% of electron density is important. I'd say such an
approach should be used for other properties.
3. I am running a case of ternary compound (CdCo2O4) for FM calculation.
I am doing vol optimisation with rmt 7% reduction and -fc is 2 and Gmax
is 16.
In this case forces are not conversing, the forces are oscillating
between ~160 to ~200 mRd au^-1.
What should I do so that I can get forces less that 2 mRd au^-1?
Don't know, I suspect that you mix finding "the electron density with
the convergence criterion -fc 2" and finding "the atomic equilibrium
with forces less than 2". So, make a separate question with details if
my words are not enough.
Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
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Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype: lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
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