[Wien] Min and Optimize

[Peter Blaha]

I looked into your struct file:

When running init_lapw (x sgroup or symmetry) you can see that there are 
errors and the symmetry is wrong.

Spacegroup  P63mc does not have 24 symmetry operations.

(When you setup a calculation you must "distort" the positions first,
determine the symmetry, and eventually change back the positions to a 
"higher symmetric one.)


>          I want to  optimize my system , so I according to your "Optimize
> NOTEs"
>          For a Hexagonal system, at constant volume V0, I want to MIN u for
> a series od c/a ratios
>           *.job :
>            foreach i (
> \
>                                           5-9_coa___9.0  \
>                                           5-9_coa___8.0  \
> 
> )
>                 cp  $i.struct 5-9.struct
> 
>              min_lapw -j "run_lapw -I -fc 1 -renorm -i
> 40"
>             set stat =
> $status
>              if ($stat)
> then
>                  echo "ERROR status in"
> $i
>                 exit
> 1
>             endif
> 
>             save_lapw -d MIN
> $i
>                #    save_lapw  -f -d XXX
> $i
>             end
>         BUT each time after first  scf, it STOP! because NN error, I find
> the :FOR is so big:
> 5-9_1.scf::FOR001:   1.ATOM        153.522          0.000          0.000
> -153.522
> 5-9_1.scf::FOR002:   2.ATOM        684.928          0.000          0.000
> -684.928
> 5-9_1.scf::FOR001:   1.ATOM        153.080          0.000          0.000
> -153.080
> 5-9_1.scf::FOR002:   2.ATOM        684.736          0.000          0.000
> -684.736
> 5-9_1.scf::FOR001:   1.ATOM        152.892          0.000          0.000
> -152.892
> 5-9_1.scf::FOR002:   2.ATOM        684.566          0.000          0.000
> -684.566
> 5-9_1.scf::FOR001:   1.ATOM      37670.628          0.001          0.002
> 37670.628
> 5-9_1.scf::FOR002:   2.ATOM       3699.055          0.000          0.000
> -3699.055
> 
> Isn't some mistake in my *.job file?
> 
> the appendix is *.struct file
> 
> 
> Thanks!
> ----------------------------------------------------------------------------
> Guan Pengfei,  Ph. D
> Inst.f. Physics, Tsinghua U, Beijing, China
> Phone: +86-010-6218-2756        Mobile: +86-138-1060-9671
> Email: miracle.fei at gmail.com
> WWW: http://www.phys.tsinghua.edu.cn
> --------------------------------------------------------------------------
> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------