Dear Gavin Thank you very much for your response. Dear, after I performed compilations according to your comments, this error is appeared in scf calculations: Error: check so-det value(s) in case.outputdm[up/dn] Please if it is possible for you let me know how to solve this problem. Yours. Hossein
EuFe4Sb12.outputdmup is as follows: MAGNETIC SYSTEM WITH SPIN-ORBIT COUPLING ATOMS AND ORB. NUMBERS TO BE CONSIDERED: ATOM TYPE 1 L: 3 ATOM TYPE 2 L: 2 ATOM TYPE 3 L: 2 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = Title LATTICE = B LATTICE CONSTANTS ARE = 17.1050520 17.1050520 17.1050520 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA BR1, BR2 0.36733 0.00000 0.00000 0.00000 0.36733 0.36733 0.00000 0.36733 0.00000 0.36733 0.00000 0.36733 0.00000 0.00000 0.36733 0.36733 0.36733 0.00000 alpha test 1.57079632679490 1.57079632679490 1.57079632679490 SO= T Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000 alpha test 1.57079632679490 1.57079632679490 1.57079632679490 alpha test 1.57079632679490 1.57079632679490 1.57079632679490 0.0 0.0 angle (M,z), angle (M,x) deg SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM symm. operation 2 so-det= 0.000000000000000E+000 From: "Gavin Abo" <gs...@crimson.ua.edu> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Tuesday, July 7, 2015 4:39:23 AM Subject: Re: [Wien] Error in LAPW2DM Yes, I'm creating the patches from the files. For example, if you have a 'new' source code file with changes that were made to the 'old' source code file, I create the patch file with [ https://en.wikipedia.org/wiki/Patch_(Unix) ]: diff old.f new.f > my.patch So the patch just contains the text differences between the two files (old.f and new.f). So I used SRC_symmetso/clmchange.f in the original WIEN2k 14.2 archive (WIEN2k_14.2.tar). I saved the clmchange.f attachment from the post [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html ] as clmchange_new.f. Then, I generated the patch with: diff clmchange.f clmchange_new.f > clmchange.patch This can be convenient, because the -b option can be used to create a backup of the original file or -R can be used to reverse the changes when using patch [ http://manpages.ubuntu.com/manpages/hardy/man1/patch.1.html ]. If you are managing a large set of patches, there is also quilt [ http://manpages.ubuntu.com/manpages/hardy/man1/quilt.1.html ]. On 7/6/2015 6:59 PM, Laurence Marks wrote: Dear Gavin, I like the idea of a patch directory. You are creating them from the files? --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jul 6, 2015 19:19, "Gavin Abo" < gs...@crimson.ua.edu > wrote: BQ_BEGIN Did you apply the source code fix to symmetso's clmchange.f of WIEN2k 14.2 and accept the new structure generated by symmetso during initso [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html ]? There is clmchange.f at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12361.html or you might be interested in using clmchange.patch instead at: https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2 (click "WIEN2k-Patches" link, then "Download ZIP" button) On 7/6/2015 4:05 AM, rahn...@hsu.ac.ir wrote: BQ_BEGIN Dear Wien2k users, I tried to run GGA+U calculation with structure of EuFe4Sb12. I am having problem at the lapwdm step when both -so and -orb are turned on(Error in LAPW2DM). Also,There is not any errors if I run with only the -orb option (no spin-orbit coupling)or visa versa. Your guidance to solve this problem will be greatly appreciated. Yours, Hossein BQ_END _______________________________________________ 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 BQ_END _______________________________________________ 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
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