[Wien] (no subject)
saurabh samant
saurabhsamant9 at gmail.com
Thu Apr 25 15:53:37 CEST 2013
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 <saurabhsamant9 at gmail.com>wrote:
> On 4/25/13, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:
> > 25.04.2013 10:45, saurabh samant wrote:
> >> On 4/25/13, Peter Blaha <pblaha at 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: lyu at ftiudm.ru
> > lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
> > Skype: lyuka17 (home), lyuka18 (office)
> > http://fti.udm.ru/content/view/25/103/lang,english/
> > ------------------------------------------------------------------
> >
> >
> > _______________________________________________
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> >
>
> 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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