[Wien] dstart error for defect calculation

[Yurko Natanzon]

Dear wien2k users,
I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a
case of one electron being removed from the one hydrogen atom. To do
this, I've constructed 2x2x2 supercell and try to follow the
instructions described in this paper
(http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf). I replace
one of the hydrogen atoms by H1 symbol to break the symmetry and
introduce an impurity.

Then I run sgroup and copy struct_sgroup to .struct. After that I run
init_lapw and get the following error at the dstart stage:

>   dstart 	(17:27:40) forrtl: severe (64): input conversion error, unit 15, file /home/natanzon/wien2k/jobs/srh2/srh2.in2
Image              PC        Routine            Line        Source
dstart             080B2878  Unknown               Unknown  Unknown
dstart             080B1011  Unknown               Unknown  Unknown
dstart             080895CB  Unknown               Unknown  Unknown
dstart             0806696A  Unknown               Unknown  Unknown
dstart             08074787  Unknown               Unknown  Unknown
dstart             0807372D  Unknown               Unknown  Unknown
dstart             08052D8A  init_                      72  init.f
dstart             08052049  MAIN__                      9  dstart.f
dstart             080497A6  Unknown               Unknown  Unknown
libc.so.6          001276E5  Unknown               Unknown  Unknown
dstart             080496D1  Unknown               Unknown  Unknown
0.003u 0.000s 0:00.00 0.0%	0+0k 0+16io 0pf+0w
error: command   /home/natanzon/wien2k/source/dstart dstart.def   failed

Could you please guide me, what I've done wrong? I is strange, because
when I wanted to introduce an impurity for the metal atom, there were
no such a problem. I attach a struct file which causes the error.

with kind regards,
Yurko

-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodniczański Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
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