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 Niewodnicza?ski 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 -------------- next part -------------- A non-text attachment was scrubbed... Name: srh2.struct Type: application/octet-stream Size: 18149 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090720/10b69709/attachment.dll>