[Wien] Bad RMT

[Laurence Marks]

Maybe 10% of the problems on the list show as a symptom very wrong RMT -
for instance those for Fe & O in this case. Perhaps setrmt needs to give a
warning if the RMT  of anything except H is < 0.5.

___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Dec 9, 2014 9:16 PM, "Gavin Abo" <gsabo at crimson.ua.edu> wrote:

>  For space group 227_Fd-3m, you need to enter the structure parameters in
> the Origin 2 setting, but it looks like you might have entered them in the
> Origin 1 setting [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08164.html
> ].
>
> On 12/9/2014 7:14 PM, bayarr temuujin wrote:
>
>
>
>     Dear wien2k users,
>
>  I have a problem, when i run dstart:
>
> At line 132 of file init.F (unit = 81, file = 'CuFe2O4.rsp')
> Fortran runtime error: End of file
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
> error: command   /home/temuujin/Desktop/Wien2K/dstart dstart.def   failed
>
> my structer:
>
> CuFe2O4
> F   LATTICE,NONEQUIV.ATOMS:  3227_Fd-3m
> MODE OF CALC=RELA unit=ang
>  15.235923 15.235923 15.235923 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 4          ISPLIT= 4
>       -1: X=0.00000000 Y=0.25000000 Z=0.25000000
>       -1: X=0.25000000 Y=0.25000000 Z=0.00000000
>       -1: X=0.25000000 Y=0.00000000 Z=0.25000000
> Cu         NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 29.0
> LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
>                      0.4082483 0.7071068 0.5773503
>                     -0.8164966 0.0000000 0.5773503
> ATOM   2: X=0.62500000 Y=0.62500000 Z=0.62500000
>           MULT= 2          ISPLIT= 2
>        2: X=0.37500000 Y=0.37500000 Z=0.37500000
> Fe         NPT=  781  R0=0.00005000 RMT=    0.1600   Z: 26.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.38672200 Y=0.38672200 Z=0.38672200
>           MULT= 8          ISPLIT= 4
>       -3: X=0.61327800 Y=0.61327800 Z=0.61327800
>       -3: X=0.61327800 Y=0.63672200 Z=0.63672200
>       -3: X=0.38672200 Y=0.86327800 Z=0.86327800
>       -3: X=0.86327800 Y=0.86327800 Z=0.38672200
>       -3: X=0.63672200 Y=0.63672200 Z=0.61327800
>       -3: X=0.63672200 Y=0.61327800 Z=0.63672200
>       -3: X=0.86327800 Y=0.38672200 Z=0.86327800
> O          NPT=  781  R0=0.00010000 RMT=    0.1400   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
>
> Please help me out,
>  Best regards,
>   Temuujin Bayaraa
>
>
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