[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)

[Santu Baidya]

Dear wien2k users,
           I am using wien2k version 07.3 (Release 13/8/2007). I am facing
a problem in initial structure generation for a crystal with hexagonal unit
cell (space group:P6_3/mmc). I used w2web to generate the structure with
space group P6_3/mmc (194) with lattice parameters of hexagonal cell a=b
and c and gamma=120 deg. The coordinates of atoms were also given for
hexagonal cell.

 But after generating the case.struct few of the equivalent positions are
same and as a result I am getting more no. of equivalent atoms
corresponding to an ineqivalent position than original no. of eqivalent
atoms (as can be seen from wyckoff positions)

When I ran init_lapw I found the following error:

>   sgroup    (17:17:30) Error: duplicated atoms found! Atoms #3 and #9
coincide.
diff: case.outputsgroup: No such file or directory
Error: duplicated atoms found! Atoms #3 and #9 coincide.
0.000u 0.000s 0:00.00 0.0%    0+0k 0+0io 0pf+0w
error: command   /opt/WIEN_NEW/sgroup -wi case.struct -wo
case.struct_sgroup  -set-TOL=0.00001   failed

Could any one please tell me about what is the reason behind it. I searched
previuos wien2k mails regarding such problems with heaxagonal cell but I
could not find such problem. From rhombohedral cell it is mentioned that
lattice parameters should be given in hexagonal units. But is there any
such restrictions over hexagonal unit cell.

Please tell me if there is any solution of this problem.


Thanks in  advance.

Santu Baidya
SRF,
SNBNCBS
kolkata-700098


*"The happiest people do not always have the best of all,* * they simply
appreciate  what they find on their way!!!" SANTU
*
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