Re: [Wien] Error in LAPW2

Thanks you sir, The value of RMT automatically determined by SET RMT programs. We attached here input file. if we not SET the RMT values its shows following error ATOM 1 Fe1ATOM 4 Fe4 RMT( 1)=2.2 AND RMT( 4)=2.2 SUMS TO 4.4 LT. NN-DIST= 4.68872 ATOM 2 Fe2

[Wien] Error in LAPW2

Try viewing that struct file in XCrysDen, Venus or whatever... What you have here is one long thin pillar with alternating thin layers of Fe,Co,Al and a huge gap between z=0.4 and z=.85 If this is what you want, it does not surprise me that Wien is having some trouble with it. -- Dr. Martin

Re: [Wien] Error in LAPW2

I'm not understand this is problem with structure or not? actually there was a vacuum of 30 Ang and Thickness of Fe, Co, Al layers was ~31 Angstrom fixed, thickness according to unit cell of Fe, Co and Al. and Fe, Co and Al structure was prepared by w2web The thin film structure was prepared by

[Wien] Error in LAPW2

I do not feel qualified to categorically state that it cannot be done like that, but your struct file does look decidedly strange to me. How did you arrive at the individual metal layers - at least the aluminum sublattice looks a bit unusual, with some of the Al-Al distances about half the value

[Wien] NMR-code

Dear wien2k users, A new version of the NMR-module SRC_nmr.tar.gz is available for download from the files download-area. This directory should replace the old SRC_nmr directory. You can use the update option of siteconfig or do it manually (including the adaptation of the Makefile.