[Wien] cif2struct creates an empty file

[Laurence Marks]

1) cif2struct does not generate the symmetry operations -- that is
done later so "0" is correct.
2) In the latest version case.inst is generated before lstart (with
lstart) in the automatic init_lapw script.
3) Nothing seems to be wrong -- just keep going through the init_lapw
(or the web interface), checking for anything which is flagged as an
error.

On Wed, Sep 2, 2009 at 8:57 PM, Jonas Baltrusaitis<jasius_1 at yahoo.com> wrote:
> Well, I can;t seem to get over that
>
> Number of symmetry operations: generate.
>
> My structure is P21/n which I specify manually, so it should have 4 operations of symmetry.
>
> What I end up is:
> mcg732
> P   LATTICE,NONEQUIV.ATOMS: 3814_P21/n
> MODE OF CALC=RELA unit=bohr
>  16.249944 22.355460 31.534238 90.000000 99.119000 90.000000
> ATOM  -1: X=0.75400000 Y=0.54100000 Z=0.08680000
>          MULT= 4          ISPLIT= 8
> ATOM  -1:X= 0.24600000 Y=0.45900000 Z=0.91320000
> ATOM  -1:X= 0.74600000 Y=0.04100000 Z=0.41320000
> ATOM  -1:X= 0.25400000 Y=0.95900000 Z=0.58680000
> H          NPT=  781  R0=0.00010000 RMT=    0.5200   Z:  1.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.43400000 Y=0.27300000 Z=0.17610000
> ......................
>  0      NUMBER OF SYMMETRY OPERATIONS
>
> So still 0 symmetry operations and I can;t figure out why.
>
> In addition, my .struct file was generated whereas .inst file was not. This time compilation proceeded without any errors.
> Again, I have all sorts of files in my folder:
> :log
> mcg732.outputcif2struct
> mcg732.struct
> mcg732.struct_ii
> nn.def
> setrmt.nnshells
> setrmt.outputnn
> setrmt.struct
> setrmt.struct_nn
> setrmt.struct_setrmt
>
> are these files normal or a part of failed coversion?
>
> thanks
>
> Jonas
>
>
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.