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The Brillouin zone was performed by the Monkhorst-Pack scheme, sampled into 1 × 1 × 2 k-point [53], and the supercell established for pristine and Ni-doped SWCNTs was restricted to 20 Å × 20 Å × 8.5 Å in the whole calculations.
For the calculations beginning from the crystal ligand poses, the whole calculations have been repeated three times in order to assess the convergence of the results.
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This part is maybe most computationally complex part of the whole calculation, and the major computational load complexity to acquire L sp is calculated as [19 21].
Efforts to try to besiege Russia or Iran — the whole calculation is wrong.
But Brexit changed the whole calculation, as many Labour MPs woke up on Friday furious with what they saw as Corbyn's lacklustre campaigning for remain and refusal to address the concerns of voters about immigration.
Figure 7 shows more details of the whole calculation process.
Uniform computational grid was adopted across the whole calculation domain.
Using supercomputer and GPU technologies, the whole calculation takes about two hours.
All information or error outputs will be stored in files during the whole calculation.
If the value useCEF is FALSE, the whole calculation will be executed in the PSE on the local machine separately.
Thus, the whole calculation zone consists of an upper elastic layer and a viscoelastic layer beneath it.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com