On Jun 16, 2011, at 20:53 , pascal boulet wrote: > What is the meaning of the variables tcap and tnosep?
tcap = start with random ionic velocities; > tnosep = use Nose' thermostat for ions I think you are not allowed to use ion_velocities='random' together with ion_temperature = 'nose' (not sure why). As for the clarity of the error message...this was the "style de la maison" in first-principle MD. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
