Dear Siesta, There was no response to my infrared question (see below).
Luckily, they have now implemented infrared intensities in the ASE package which can drive Siesta. https://wiki.fysik.dtu.dk/ase/ Terveisin Markus >Dear Siesta, >In the manual (siesta 2.0.2 page 41) it is said: >>The Born efective charges allow the calculation of LO-TO splittings and >>infrared activities. >>The version of the Vibra utility code in which these magnitudes are >>calculated is not yet >>distributed with Siesta, but can be obtained form Tom Archer (arch...@tcd.ie). >Is this info still valid? I emailed arch...@tcd.ie in december 2008 >and got no response. >Terveisin Markus -- --www=http://www.iki.fi/markus.kaukonen --markus.kauko...@iki.fi --office: N102 Nano building FIN-02015 TKK --home: Viinirinne 3 F 12, 02630 Espoo, FIN --tel: h 045-1242068, w 4518694, 050-5112785 --Rikos ei kannata, eika maatalous --Suomessa. (Paimio 1998) ---
