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

[Peter Blaha]

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/
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