Sentence examples for band calculation value of from inspiring English sources

The calculation was considered to be converged when the force on each ion was less than (10^{-3}) eV/Å with a convergence in the total energy of (10^{-5}) eV, while for Nudged Elastic Band calculation value of the norm of the forces orthogonal to the path is less than (10^{-2}) eV/Å.

This is analyzed on the basis of a self-consistent band calculation.

Out of which, 22 bands were polymorphic with 84.62% polymorphism (16 bands were unique with value of 34.04%; 6 bands were nonunique with value of 12.77%) and 4 bands were monomorphic bands with value of 34.04%.

The data employed in calculations band, the obtained values of α by Eq.  14, were presented in Table  3.

A similar analysis was performed using five bands (rather than the three bands) with cutoff values of 1.525, 1.725, 1.875, and 2.025 m (and corresponding values used for dose calculation of 1.50, 1.65, 1.80, 1.95, and 2.10 m).

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Considering that density functional calculation usually underestimates the value of the band gap, applying pressure with 4~5 GPa may be enough to collapse the band gap.

Band structure calculations of (α-LiAlTe2) depict semiconducting nature with direct band gap of 2.35 eV (LDA), 2.48 eV (GGA), 3.05 eV (EVGGA) and 3.13 eV (mBJ), which is comparable to experimental value.

The density functional theory (DFT) has been widely used since the 1970s for band structure calculations of variety of solids.

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The ab initio calculations are carried out to investigate the effect of hydrogen, oxygen and nitrogen terminations on the properties of the band edge and the values of the band-gap, as well as the oscillator strength of the silicon nanonets (SiNNs).