[Wien] ROTDEF error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Apr 26 13:05:23 CEST 2013
Your "analysis" : it gives a ROTDEF-error in MIXER ????
does not make sense to us.
If there is a ROTDEF error, it should first show up in dstart (during
initialization), then in lapw0 (during scf-run), ...., but never in
mixer, unless you do/did something very stupid which nobody of us can
"guess".
Follow Stefaan advise and retra exactly as he said.
On 04/26/2013 11:31 AM, saurabh samant wrote:
> Dear Peter Blaha & Wien 2k users,
> While doing calculations for spinel ZnAl2O4 (ref. solid state sciences
> 13 (2011) 1638-1648),
> whose struct file I am sending below I got an ROTDEF error in mixer.
> error. Plz help.
> 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
> ------------------------------------------------------------------------------
> 'ROTDEF' - no symmetry operation found.
> 'ROTDEF' - for jatom, index 2 4
> 'ROTDEF' - atomposition of jatom 0.5000000 0.5000000 0.5000000
> 'ROTDEF' - atomposition of index 0.5000000 0.7500000 0.7500000
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--
P.Blaha
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