[Wien] dstart error for defect calculation

[Laurence Marks]

You need "H 1" not "H1" -- atomic symbols require 2 characters, with
additional type in the 3rd (and/or 4th).

2009/7/20 Yurko Natanzon <yurko.natanzon at gmail.com>:
> 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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>
>



-- 
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.