Dear all: I have two questions:
1. When I calculated the ELNES of Ni why I always get the error: 'TELNES3 - can't open definition file????????????????????????????????????????'. In the whole calculation there is no other error reported. 2. In DOS calculation When I include the SO in case.outputtup it can be found 'EMAX reduced due to lower HIGHEST BAND-minimum EMIN, DE, EMAX: -0.50000 0.00200 0.45250'. The original EMAX is set to be 3.5Ry. What is the problem? If I want to expand the energy range of DOS what shall I do? Thanks! best regards -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120407/5a789a72/attachment.htm>