[Wien] he same struct_afm_check.f file? Re: changes of struct

[Lei Liu]

Dear Prof. Blaha,

I am wondering If we have the same struct_afm_check.f file. Could you please forward me a copy of your struct_afm_check.f?
In fact if I comment out the lines as below in the struct_afm_check.f I have, then I will have the same results as you.
!         do 30 j1=1,3
!          if(abs(delta(j1)).lt.0.00001d0) goto 30
!          write(6,*) 'Position not stricktly AFM by symmetry. Symmetry enforced and positions changed'
!          write(6,'(" from",3f11.8," to",3f11.8)') (pos(j11,index2+ind),j11=1,3),(rrot1(j11),j11=1,3)
!          pos(1:3,index2+ind)=rrot1(1:3)
!          goto 31
! 30      continue

> x struct_afm_check   (which is automatically executed in runafm) 
> does 
> not report any problem. Its case.outputstruct_afm_check file 
> contains 
> only lines:
>  1 case: atom  1   interchanged with  6
>  6 case: atom  9   interchanged with 10
> 
> and nothing is changed in the struct file.
> It will try to change the struct file only, when your inclmcopy 
> file is 
> inconsistent with the struct file. check 
> case.outputstruct_afm_check !!

My outputstruct_afm_check file has more sentences, such as 
"
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.50000000 0.50000000 0.00000000 to 0.75000000 0.75000000 0.00000000
"

Many thanks,

Lei LIU

full outputstruct_afm_check file:

 1 case: atom  1   interchanged with  6
 2 case: atom  2   interchanged with  5
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.50000000 0.50000000 0.00000000 to 0.75000000 0.75000000 0.00000000
 3 case: atom  3   interchanged with  4
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.00000000 0.50000000 0.50000000 to 0.75000000 0.75000000 0.50000000
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.50000000 0.00000000 0.50000000 to 0.25000000 0.25000000 0.50000000
 4 case: atom  7   interchanged with  7
 5 case: atom  8   interchanged with 11
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.25000000 0.50000000 0.87500000 to 0.50000000 0.25000000 0.87500000
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.50000000 0.75000000 0.12500000 to 0.75000000 0.00000000 0.12500000
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.75000000 0.50000000 0.87500000 to 0.00000000 0.25000000 0.87500000
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.50000000 0.25000000 0.12500000 to 0.75000000 0.50000000 0.12500000
 6 case: atom  9   interchanged with 10
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.25000000 0.50000000 0.37500000 to 0.00000000 0.75000000 0.37500000
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.50000000 0.75000000 0.62500000 to 0.25000000 0.50000000 0.62500000
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.75000000 0.50000000 0.37500000 to 0.50000000 0.75000000 0.37500000
 Position not stricktly AFM by symmetry. Symmetry enforced and positions changed
 from 0.50000000 0.25000000 0.62500000 to 0.25000000 0.00000000 0.62500000