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 Fe2ATOM 4 Fe4 RMT( 2)=2.2 AND RMT( 4)=2.2 SUMS TO 4.4 LT. NN-DIST= 4.68872 ERROR !!! RMT( 3)=2.2 AND RMT( 6)=2.2 SUMS TO 4.4 GT NNN-DIST= 3.41330 ATOM 4 Fe4ATOM 2 Fe2 RMT( 4)=2.2 AND RMT( 2)=2.2 SUMS TO 4.4 LT. NN-DIST= 4.68872 ATOM 5 Fe5ATOM 3 Fe3 RMT( 5)=2.2 AND RMT( 3)=2.2 SUMS TO 4.4 LT. NN-DIST= 4.68872 ERROR !!! RMT( 6)=2.2 AND RMT( 3)=2.2 SUMS TO 4.4 GT NNN-DIST= 3.41330 ERROR !!! RMT( 6)=2.2 AND RMT( 7)=2.2 SUMS TO 4.4 GT NNN-DIST= 3.59716 ERROR !!! RMT( 6)=2.2 AND RMT( 11)=2.2 SUMS TO 4.4 GT NNN-DIST= 3.70860 ERROR !!! RMT( 7)=2.2 AND RMT( 11)=2.2 SUMS TO 4.4 GT NNN-DIST= 3.25345 On Mon, Jan 27, 2014 at 7:17 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Are you sure that your struct file is correct ?? You have quite small RMTs for Fe, Co (1.7 and 1.62), but in particular for Al only 1.35 ??? Did you, by chance, mix bohr and ang units for the lattice parameters ?? On 01/27/2014 02:13 PM, Luis Ogando wrote: Dear Vishal Jain, I believe that this link may be useful : http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html All the best, Luis 2014-01-26 vishal jain vjain...@gmail.com mailto:vjain...@gmail.com Dear All We are getting following error after 15 scf cycle. 'LAPW2' semicore band ranges too large, ghostband? Structure file attached with mail and initialization done with these parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100) Thanks and Regards Vishal Jain Research Scholar Department of Physics MLSU, Udaipur ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem. tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/ wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/ theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/ wien@zeus.theochem.tuwien.ac.at/index.html FeCoAl31.17.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 STRUCTEDITOR Fe Thickness 11.46 Co Thickness 12.21 ang Al Thickness 8.099 ang On Tue, Jan 28, 2014 at 4:13 PM, Martin Kroeker mar...@ruby.chemie.uni-freiburg.de wrote: 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 Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 in elemental Al. Did you just scale everything to the lattice constant of alpha iron to make it fit by any chance ? -- Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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. In addition there is a x_nmr_lapw script in this directory, which should be copied to $WIENROOT. More accurate calculation of the magnetic suszeptibility Correct definition of aniosotropies, asymmetries or kappa, Regards -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
