[Wien] About inclmcopy_st file, Re: wrong inclmcopy_st file? Re: errors with struct_afm_check.f during AFM calculations of bcc Cr

[Lei Liu]

Dear Wien users and Prof. Blaha,

After I updated afminput.f, the AFM calcutions can run successfully.

But I still got the inclmcopy_st files different from the sample ones. 

What I got for cr_af case is as below with positive symmetry operation diagonal elements, but the sample file in
~/SRC_afminput/afminput_test/cr_af has the negative values.

May I ask: 
Is it OK, or means something still wrong?


Many thanks,

Lei LIU



cr_af.inclmcopy_st:
   1                                              NUMBER of ATOMS to CHANGE
   1   2                                          INTERCHANGE these ATOMS
  1.00000000000  0.00000000000  0.00000000000    1    0    0 0.00000000     SYMMETRY OPERATION
  0.00000000000  1.00000000000  0.00000000000    0    1    0 0.00000000
  0.00000000000  0.00000000000  1.00000000000    0    0    1 0.00000000
   0                                              NUMBER of LM to CHANGE SIGN
   1   0   0   0.50000
   0   1   0   0.50000
   0   0   1   0.50000
 The symmetry operation above is one of the operations of the NM-supergroup
 missing in the AFM-subgroup (transfers spin-up into spin-dn atom)





----- Original Message -----
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Date: Friday, March 23, 2007 1:37 am
Subject: Re: [Wien] wrong inclmcopy_st file? Re: errors with struct_afm_check.f during AFM calculations of bcc Cr
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

> Sorry, I forgot to update     SRC_afminput/afminput.f
> thus your case.inafminput is not complete.
> I include the file with this mail and it will be ok with the next 
> update.Also struct_afm_check will be copied down properly with the 
> next update. 
> For now, do it manually.
> 
> Regards
> 
> > My installation seems fine, there is no error message after the 
> code compiled. 
> > By the way,  the scripts in siteconfig_lapw    
> > " echo "Copying programs"
> > cd $bin
> > foreach i ($dirlist)
> >     if (-d $i) then
> >         set prog = `echo $i | sed -e "s/SRC_//"`
> >         if (-x $i/$prog) then
> >             echo "  $i/$prog"
> >             cp $i/$prog $bin/$prog
> > ...."
> > look like they will not move  struct_afm_check, right?
> > 
> > 
> >> forrtl: severe (59): list-directed I/O syntax error, unit 5, 
> file 
> >> /home/phyliul/wien2k/Cr_afm/Cr_afm.inclmcopy
> > 
> > Yes, I found the error seems related to afminput, that somehow I 
> do NOT get the correct file of inclmcopy_st.
> > What  I got is
> > "
> >    1                                              NUMBER of ATOMS 
> to CHANGE
> >    1   2                                          INTERCHANGE 
> these ATOMS
> >   1.00000000000  0.00000000000  0.00000000000     SYMMETRY OPERATION
> >   0.00000000000  1.00000000000  0.00000000000
> >   0.00000000000  0.00000000000  1.00000000000
> >    0                                              NUMBER of LM to 
> CHANGE SIGN
> >    1   0   0   0.50000
> >    0   1   0   0.50000
> >    0   0   1   0.50000
> 
> -- 
> 
>                                       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/
> --------------------------------------------------------------------
> ------
>