Greetings,
I'm trying to run dos.x (using v4.2.1) but it keeps coming up with an iotk error that it can't find any evc.dat files in the K* directories of prefix.save. Since the cell is pretty big I deleted the evc.dat files some time ago (after I calculated the projected LDOS) so my admin wouldn't complain about using so much hard-drive space. I just wanted to do a quick calculation of the total DOS calculation with a smaller degauss. 1. Why would a calculation of the *total* DOS, not projected LDOS, want the eigenvectors?? The total DOS should only depend on the eigenvalues, k-point weights and a gaussian smearing factor. 2. Is there a way to get around this without having to recalculate the eigenvectors? I thought I could just delete any references to the evc.dat files in data-file.xml, but that just came up with another iotk read error. I know I can just grab the eigenvalues and weights and do this myself (just add up a series of properly weighted gaussians, one at each eigenvalue) . but that seems to defeat the purpose of having a standardized code. J Cheers, J. D. ************************************ J. D. Burton, Ph.D. jdburton1 at gmail.com University of Nebraska Lincoln Physics and Astronomy Office Ph. (402) 472 2499 Mobile Ph. (402) 419 9918 310A Jorgensen Hall CV: http://tinyurl.com/2avltsc ************************************ "The job of a scientist is to generate wrong ideas as fast as possible." -- Murray Gell-Mann -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110208/e52c7137/attachment.htm
