Abstract
We compare the forces generated by various angle-dependent potentials and by ab initio band-structure calculations with a limited number of k points. In cells with 32 and 54 atoms we find substantial errors for all of the angle-dependent-force models, as well as for the band-structure forces with very few k points.
Original language | English |
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Pages (from-to) | 5345-5348 |
Number of pages | 4 |
Journal | Physical Review B |
Volume | 42 |
Issue number | 8 |
DOIs | |
State | Published - 1990 |