On 4/25/13, Lyudmila Dobysheva <lyuk...@mail.ru> wrote: > 25.04.2013 10:45, saurabh samant wrote: >> On 4/25/13, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: >>> During init_lapw the program symmetry should write a new structfile >>> case.struct_st which contains the symmetry operations. >>> init_lapw should copy this new struct file to case.struct and thus you >>> should have it. > >> But there is >> another struct_st file which did show 48 symmetry operations as >> pointed out by Prof. Cottenier. And I think this is the complete >> structure file which is used for further calculations by computer. I >> am sending this file. Nevertheless the problem remains same.-- > > This new file case.struct_st is o'k, and it should work. My guess is > that in initialization it was yet not copied to case.struct > > Make a fresh directory with only the new struct file with the correct > name, repeat initialization, and if there will be errors - make a new > letter with all details and diagnostic again. > > Best wishes > Lyudmila Dobysheva > ------------------------------------------------------------------ > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > ------------------------------------------------------------------ > Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) > E-mail: l...@ftiudm.ru > lyuk...@mail.ru (office) lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://fti.udm.ru/content/view/25/103/lang,english/ > ------------------------------------------------------------------ > > > _______________________________________________ > 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 >
Dear Prof. Blaha & Wien2k users, The whole confusion about symmetry operations started because I thought a file named case.structii to be the main structure file which I have sent earlier. I should have looked into case.struct file which is there and it contains the symmetry operations which I am attaching next. znal2o4 F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m MODE OF CALC=RELA unit=ang 15.289969 15.289969 15.289969 90.000000 90.000000 90.000000 ATOM 1: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 1: X=0.87500000 Y=0.87500000 Z=0.87500000 Zn NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 30.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -2: X=0.50000000 Y=0.75000000 Z=0.75000000 -2: X=0.75000000 Y=0.75000000 Z=0.50000000 -2: X=0.75000000 Y=0.50000000 Z=0.75000000 Al NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.26540000 Y=0.26540000 Z=0.26540000 MULT= 8 ISPLIT= 4 -3: X=0.73460000 Y=0.73460000 Z=0.73460000 -3: X=0.73460000 Y=0.51540000 Z=0.51540000 -3: X=0.26540000 Y=0.98460000 Z=0.98460000 -3: X=0.98460000 Y=0.98460000 Z=0.26540000 -3: X=0.51540000 Y=0.51540000 Z=0.73460000 -3: X=0.51540000 Y=0.73460000 Z=0.51540000 -3: X=0.98460000 Y=0.26540000 Z=0.98460000 O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 48 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 -1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 2 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 3 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 4 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 5 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 6 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 7 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 8 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 9 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 10 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 11 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 12 -1 0 0 0.00000000 0 1 0 0.75000000 0 0 1 0.75000000 13 1 0 0 0.00000000 0-1 0 0.75000000 0 0-1 0.75000000 14 0-1 0 0.75000000 1 0 0 0.00000000 0 0-1 0.75000000 15 1 0 0 0.00000000 0 0-1 0.75000000 0-1 0 0.75000000 16 0 0-1 0.75000000 1 0 0 0.00000000 0-1 0 0.75000000 17 1 0 0 0.75000000 0 1 0 0.75000000 0 0-1 0.00000000 18 -1 0 0 0.75000000 0 1 0 0.00000000 0 0-1 0.75000000 19 1 0 0 0.75000000 0 0 1 0.75000000 0-1 0 0.00000000 20 -1 0 0 0.75000000 0 0 1 0.00000000 0-1 0 0.75000000 21 0 1 0 0.00000000 -1 0 0 0.75000000 0 0-1 0.75000000 22 0 0 1 0.00000000 -1 0 0 0.75000000 0-1 0 0.75000000 23 0-1 0 0.75000000 0 0-1 0.75000000 1 0 0 0.00000000 24 0 0-1 0.75000000 0-1 0 0.75000000 1 0 0 0.00000000 25 0 0 1 0.75000000 0 1 0 0.75000000 -1 0 0 0.00000000 26 0 1 0 0.75000000 0 0 1 0.75000000 -1 0 0 0.00000000 27 0 1 0 0.75000000 1 0 0 0.75000000 0 0-1 0.00000000 28 0 0 1 0.75000000 1 0 0 0.75000000 0-1 0 0.00000000 29 1 0 0 0.75000000 0 0-1 0.00000000 0 1 0 0.75000000 30 -1 0 0 0.75000000 0 0-1 0.75000000 0 1 0 0.00000000 31 1 0 0 0.75000000 0-1 0 0.00000000 0 0 1 0.75000000 32 -1 0 0 0.75000000 0-1 0 0.75000000 0 0 1 0.00000000 33 0 0 1 0.75000000 -1 0 0 0.00000000 0 1 0 0.75000000 34 0 1 0 0.00000000 0 0-1 0.75000000 -1 0 0 0.75000000 35 0 1 0 0.75000000 -1 0 0 0.00000000 0 0 1 0.75000000 36 0 0 1 0.00000000 0-1 0 0.75000000 -1 0 0 0.75000000 37 0 0-1 0.75000000 0 1 0 0.00000000 -1 0 0 0.75000000 38 0-1 0 0.75000000 0 0 1 0.00000000 -1 0 0 0.75000000 39 0 0-1 0.00000000 0 1 0 0.75000000 1 0 0 0.75000000 40 0-1 0 0.00000000 0 0 1 0.75000000 1 0 0 0.75000000 41 0 0-1 0.75000000 -1 0 0 0.75000000 0 1 0 0.00000000 42 0-1 0 0.75000000 -1 0 0 0.75000000 0 0 1 0.00000000 43 0 0-1 0.00000000 1 0 0 0.75000000 0 1 0 0.75000000 44 0-1 0 0.00000000 1 0 0 0.75000000 0 0 1 0.75000000 45 0 1 0 0.75000000 0 0-1 0.00000000 1 0 0 0.75000000 46 0 0 1 0.75000000 0-1 0 0.00000000 1 0 0 0.75000000 47 -1 0 0 0.00000000 0 0 1 0.75000000 0 1 0 0.75000000 48 But the error remains the same. So I think the problem lies somewhere else. Plz help to find out. Thanking you, Saurabh Samanta Ph.D. student NIT Raipur India. _______________________________________________ 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