[Wien] (no subject)

[Masood Yousaf]

Saurabh Samanta

Structure file seems correct. Try adjusting internal free parameter e.g; 0.265 or round off. 


Best wishes
Masood 
Universiti Tecknologi Malaysia



>________________________________
> From: saurabh samant <saurabhsamant9 at gmail.com>
>To: wien at zeus.theochem.tuwien.ac.at 
>Sent: Tuesday, April 23, 2013 5:52 PM
>Subject: [Wien] (no subject)
> 
>
>Dear Peter Blaha & wien2k users,
>I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State
>Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2),
>coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and
>(.2654,.2654,.2654) respectively with RMTs [Zn=2.4, Al=2.2, O=1.2).
>The following struct.file is created.
>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= 8
>ATOM  -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= 8
>ATOM   2:X= 0.50000000 Y=0.75000000 Z=0.75000000
>ATOM   2:X= 0.75000000 Y=0.75000000 Z=0.50000000
>ATOM   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:    0.0000000 0.0000000 0.0000000
>                     0.0000000 0.0000000 0.0000000
>                     0.0000000 0.0000000 0.0000000
>ATOM   3: X=0.26540000 Y=0.26540000 Z=0.26540000
>          MULT= 8          ISPLIT= 8
>ATOM   3:X= 0.73460000 Y=0.73460000 Z=0.73460000
>ATOM   3:X= 0.73460000 Y=0.51540000 Z=0.51540000
>ATOM   3:X= 0.26540000 Y=0.98460000 Z=0.98460000
>ATOM   3:X= 0.98460000 Y=0.98460000 Z=0.26540000
>ATOM   3:X= 0.51540000 Y=0.51540000 Z=0.73460000
>ATOM   3:X= 0.51540000 Y=0.73460000 Z=0.51540000
>ATOM   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:    0.0000000 0.0000000 0.0000000
>                     0.0000000 0.0000000 0.0000000
>                     0.0000000 0.0000000 0.0000000
>   0      NUMBER OF SYMMETRY OPERATIONS
>Please confirm that my struct.file is correct.
>After initializing sucessfully with RmtKmax=7 & 100 k points in the
>whole BZ, while running SCF I got a ROTDEF error. I am sending the
>mixer.error file for your reference.
>'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
>Plz help me to pinpoint the problem.
>Thanking you,
>Saurabh Samanta
>Ph.D. student
>NIT raipur
>India
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