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

[Peter Blaha]

This is ok.
There are several possible symops. and it depends on your starting 
struct file, which one is chosen.

Lei Liu schrieb:
> 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/
>> --------------------------------------------------------------------
>> ------
>>
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