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 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 > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- 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.
