21.09.2020 11:18, Ramsewak Kashyap wrote:
I have compared both two method viz. Vol > b/a > c/a and
3-D variation. I have found the following results :
A) Taking 27 structure variation with 1% change (3D variation option)-
TiNi_without_vol optimization :
a=7.804420bohr ;4.129921208Ang
b=5.365367bohr ; 2.839229944Ang
c=8.727774bohr ; 4.6185391018Ang
TiNi_after_vol optimization:
a = 7.884109bohr ; 4.172090810 Ang
b = 5.294220bohr ; 2.801580573 Ang
c = 8.839241bohr; 4.677524898Ang
B) With Vol > b/a > c/a optimization :
Value of A is = 8.16927 bohr ; 4.32299 Ang
Value of B is = 5.13974 bohr ; 2.71984 Ang
Value of C is = 8.77242 bohr ; 4.64217 Ang
1. Which one should be taken as optimized parameters?
2. How much this parameter difference affects EFG calculation i.e.
sensitivity of EGF calculation??
1. I'd say that nobody can answer you. You are to analyze yourself.
Check the convergences, compare the energies (:ENE).
Lifehack: you can gather all the calculations (scf files) into one
directory and try parabolfit for all of them. Pay attention that all scf
be read, as they have slightly different names which ,maybe, do not pass
through the parabolfit's mask. (Of course, all calculations has to be
done at the same parameters)
2. In my practice, EFG greatly depends on the lattice parameters and
atomic positions, but this may depend on the system. You can see the
difference yourself just look in SCFs obtained.
Best wishes
Lyudmila Dobysheva
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Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
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