Hi folks, I've seen some notes in the ChangeLog stating "do not overwrite the charge density after a non-scf calculation". However, this is not my experience with 3.0 (*.rho file) and even now with 3.1 (*.save/charge-density.xml file). An nscf run, as far as I can see, overwrites the charge density which could of course give problems later in life, if one is not careful... (at least a "diff" says the file has changed)
In particular, I use the pw_export.x facility to calculate optical spectra later. I guess I should be using the scf .rho, .pot. and the nscf .save files? Just wondering if this has been overlooked, or is done on purpose and I'm missing something. Thanks, and all the best Conor ---- Dr. Conor Hogan Dipartimento di Fisica e CNR-INFM Universita' di Roma "Tor Vergata" Tel: +39 06 72594548 Fax: +39 06 2023507 http://www.fisica.uniroma2.it/~cmtheo-group/ The early bird gets the worm, but the second mouse gets the cheese. - S. Wright If you go through a lot of hammers each month, I don't think it necessarily means you're a hard worker. It may just mean that you have a lot to learn about proper hammer maintenance - J. Handey
