Dear Peter Blaha & Wien 2k users, I am reframing the problem in a fresh email. Thanks all for your valuable suggestions. Saurabh Samanta Ph.d. student NIT raipur India
On Thu, Apr 25, 2013 at 3:42 PM, saurabh samant <saurabhsama...@gmail.com>wrote: > 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. >
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