[Wien] x xspec runtime error

you like to have the do while loop executed if i does not exceed iemax and the end of file is not reached what means (.not. (eof(32) .or. i.gt.iemax)) or similar by making use of the logical rules. if the dimensioning is a problem then I would preffer to 1) read in first the number nmax of

[Wien] x xspec runtime error

Dr. Fecher, Oops, you are right. My logical expression was not correct. It should have been a less than or equal (i .LE. IEMAX .or. .NOT. EOF(32)). However, I would use your logical expression of (.not. (eof(32) .or. i.gt.iemax)), since it matches the thought process. Regarding 1) and 2), I

[Wien] partial DOS

Hi, All, When calculating partial DOS, usually px,py,pz, are used. Is it possible to use a new basis set like px+py, px-py and pz. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110909/9c56929e