Then you are doing something wrong, that I do not know (It works on my computer without problems)
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 Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Riyajul Islam [riyaju...@gmail.com] Gesendet: Donnerstag, 10. Mai 2018 06:29 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Fe3O4 run scf ROTDEF error I had a case.struct_st file, so i deleted it and then initialized SO. But I am getting the same error. There was no warning regarding space group also. On 9 May 2018 at 20:30, Fecher, Gerhard <fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote: maybe it is the setup (choice of origin) of space group 227 use sgroup and accept (!) the new structure, then initialize SO as usual be sure that you have only a case.struct and not any case.struct_st files in your directory (principally you can start from the struct you did send, maybe it causes some warning about a wrong spacegroup symbol) 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 Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Riyajul Islam [riyaju...@gmail.com<mailto:riyaju...@gmail.com>] Gesendet: Mittwoch, 9. Mai 2018 15:01 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Fe3O4 run scf ROTDEF error Here I am attaching my case.struct and case.outputs files. I have checked but did not find anything. I will be grateful if someone can go through these files and point out the problems. Fe3O4 s-o calc. M|| 0.00 0.00 1.00 F 3 227_ RELA 15.866141 15.866141 15.866141 90.000000 90.000000 90.000000 ATOM -1: X=0.24450000 Y=0.24450000 Z=0.24450000 MULT= 8 ISPLIT= 8 -1: X=0.75550000 Y=0.75550000 Z=0.75550000 -1: X=0.75550000 Y=0.49450000 Z=0.49450000 -1: X=0.24450000 Y=0.00550000 Z=0.00550000 -1: X=0.00550000 Y=0.00550000 Z=0.24450000 -1: X=0.49450000 Y=0.49450000 Z=0.75550000 -1: X=0.49450000 Y=0.75550000 Z=0.49450000 -1: X=0.00550000 Y=0.24450000 Z=0.00550000 O NPT= 781 R0=.000100000 RMT= 1.68000 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.25000000 Z=0.25000000 -2: X=0.25000000 Y=0.25000000 Z=0.00000000 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 Fe NPT= 781 R0=.000050000 RMT= 1.89000 Z: 26.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 2 ISPLIT=-2 -3: X=0.62500000 Y=0.62500000 Z=0.62500000 Fe NPT= 781 R0=.000050000 RMT= 1.89000 Z: 26.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 16 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 A 1 so. oper. type orig. index 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 2 A 12 0-1 0 0.75000000 1 0 0 0.00000000 0 0-1 0.75000000 3 A 15 1 0 0 0.75000000 0 1 0 0.75000000 0 0-1 0.00000000 4 A 18 0 1 0 0.00000000 -1 0 0 0.75000000 0 0-1 0.75000000 5 A 22 -1 0 0 0.75000000 0-1 0 0.75000000 0 0 1 0.00000000 6 A 33 0 1 0 0.75000000 -1 0 0 0.00000000 0 0 1 0.75000000 7 A 36 0-1 0 0.00000000 1 0 0 0.75000000 0 0 1 0.75000000 8 A 45 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 9 B 3 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 10 B 10 -1 0 0 0.00000000 0 1 0 0.75000000 0 0 1 0.75000000 11 B 13 1 0 0 0.00000000 0-1 0 0.75000000 0 0-1 0.75000000 12 B 14 -1 0 0 0.75000000 0 1 0 0.00000000 0 0-1 0.75000000 13 B 19 0 1 0 0.75000000 1 0 0 0.75000000 0 0-1 0.00000000 14 B 28 1 0 0 0.75000000 0-1 0 0.00000000 0 0 1 0.75000000 15 B 32 0-1 0 0.75000000 -1 0 0 0.75000000 0 0 1 0.00000000 16 B 43 On 9 May 2018 at 16:38, Riyajul Islam <riyaju...@gmail.com<mailto:riyaju...@gmail.com><mailto:riyaju...@gmail.com<mailto:riyaju...@gmail.com>>> wrote: Here I am attaching my case.struct and case.outputs files. I have checked but did not find anything. I will be grateful if someone can go through these files and point out the problems. Thanking you Riyajul Islam On 9 May 2018 at 09:10, Gavin Abo <gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu><mailto:gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>>> wrote: Just to repeat some things that have been said before: Probably something wrong with the struct file [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07816.html ]. Did the original struct file make it through init_lapw okay [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12073.html , https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12074.html ]? If during initso_lapw you had it run "x symmetso", did it make it through symmetso okay (no error/warnings and checked case.outsymso {similar to how case.outputs is checked for "x symmetry" (e.g., view TiC.outputs example on page 18 in WIEN2k 17.1 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ])})? On 5/8/2018 7:21 AM, Riyajul Islam wrote: Dear WIEN2K users, I am running wien version 17.1 with operating system Centos7. I was trying to run scf for spin orbit coupling of Fe3O4 and I am getting an ROTDEF error in lapw0.error. I have used CIF input. I am posting the error file below. 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 3 9 'ROTDEF' - atomposition of jatom 0.2552000 0.2552000 0.2552000 'ROTDEF' - atomposition of index 0.7448000 0.5052000 0.5052000 Please help me with this issue. Thanking you Riyajul Islam _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at><mailto: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<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
