Ab initio Carr-Parrinello simulations of high temperature GeO 2 have been carried out using a set of different parameters supposedly significantly affecting the results, as well as the computing times. A particular attention has been paid to the effects related with the plane waves cut-off using lower and higher values than commonly suggested. Comparisons of the results for the different values are presented and illustrated indicating that the results are essentially the same.
Ab Initio Carr-Parrinello Simulations of High Temperature GeO 2 : a comparison of the effects of plane waves cut-off and time step choice
Mancini, Giorgio;Celino, Massimo
2016-01-01
Abstract
Ab initio Carr-Parrinello simulations of high temperature GeO 2 have been carried out using a set of different parameters supposedly significantly affecting the results, as well as the computing times. A particular attention has been paid to the effects related with the plane waves cut-off using lower and higher values than commonly suggested. Comparisons of the results for the different values are presented and illustrated indicating that the results are essentially the same.File in questo prodotto:
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