David James

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Questions related from David James

Problem when running Spin-Orbit Coupling using CASTEP. What is nlpot_prepare_precon_ks?

I am currently using CASTEP version 22.11, and I encounter the following error when running calculations with spin-orbit coupling: Error with dsytrf in nlpot_prepare_precon_ks Current trace...

20 May 2024 4,210 5 View

Do the bottom layers of the slab need to be fixed when we use DFPT or finite displacement methods to compute the phonon spectrum of a surface?

When using DFPT or the finite displacement (also known as the frozen phonon) method to compute surface phonon spectra, it is generally necessary to perform high-precision optimization on the slab...

23 April 2024 8,340 0 View

Can we use Density Functional Theory (DFT) to calculate the second and third-order force constants of a slab?

If we aim to compute the surface phonon lifetime of a Cu(111) surface, the second and third-order force constants are essential (to put in Boltzmann transport equation). However, to my knowledge,...

08 April 2024 6,660 4 View