[Wien] True half métal and false half métal

2017-08-14 Thread SEMEH NOUI
Hello sir, I have a questions to ask you 1-I have a Heusler alloy when I calculated the band structure I find that the energetic gap exceeds or touches the conduction band of the fermi levels in (spin dn) direction My question, is this compound is a half metal or metal 2-how I can distinguish a

Re: [Wien] True half métal and false half métal

2017-08-14 Thread tran
Some literature: https://arxiv.org/pdf/1210.7738.pdf On Monday 2017-08-14 10:51, SEMEH NOUI wrote: Date: Mon, 14 Aug 2017 10:51:55 From: SEMEH NOUI Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject:

[Wien] Problem with dstart in new version 17.1

2017-08-14 Thread Fecher, Gerhard
I experienced a problem with dstart of version 17.1, an error appears as given below when running a calculation for the attached structure (initialisation with defaults). A closer look, however, shows that this error does not result from lapw2 but from dstart. (I found NANs in some files used

Re: [Wien] True half métal and false half métal

2017-08-14 Thread Fecher, Gerhard
Please read and understand C. Felser and G. H. Fecher (Eds.) Spintronics : From Materials to Devices in particular the chapters on Heusler compounds ISBN 978-90-481-3831-9 ISBN 978-90-481-3832-6 (eBook) DOI 10.1007/978-90-481-3832-6 Springer Dordrecht Heidelberg New York London Ciao Gerhard

Re: [Wien] Problem with dstart in new version 17.1

2017-08-14 Thread Laurence Marks
You probably have to drop/change the optimization level and/or use -ftz (perhaps -noftz). I have seen related issues in mixer when small numbers are added leading to NaN's being output. I blame this on Intel, although I may be wrong. On Mon, Aug 14, 2017 at 7:49 AM, Fecher, Gerhard

Re: [Wien] Problem with dstart in new version 17.1

2017-08-14 Thread Fecher, Gerhard
I tried already -O0 Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and