[Wien] (no subject)

[Laurence Marks]

The structure file sent was not correct -- it has no symmetry operations!
If this is the one used then it will not work. You would need to go through
the initialization properly accepting the suggested changes.

On Tue, Apr 23, 2013 at 7:20 AM, Masood Yousaf <masoodyousaf1 at yahoo.com>wrote:

>  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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>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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