[Spglib-users] weird std_positions based on the fortran interface

[Yongsheng Z. <ysh...@ya...>]

Dear Spglib, 

In the spglib-1.16.0/example, I am trying to get the standardized information of the crystals based on the spglib_f08.f90 and libsymspg.a in the Fortran framework. Then, I added the following lines in the write_syminfo subroutine of the example_f08.f90 file,
  print*, 'Standardized crystal cell'
  do i=1,3
    print*, dset%std_lattice(i,:)
  end do
  print*,
  print*, 'n_std_atoms',dset%n_std_atoms
  print*, 'std_types',dset%std_types
  print*,
  print*, 'Standardized atomic positions'
  do i=1,num_atom
    print*, dset%std_positions(:,i)
  end do


It turns our that the std_lattice looks good, but the std_positions are weird. For "Rutile": Standardized crystal cell
   4.0000000000000000        0.0000000000000000        0.0000000000000000
   0.0000000000000000        4.0000000000000000        0.0000000000000000
   0.0000000000000000        0.0000000000000000        2.5999999046325684

 n_std_atoms           6
 std_types           1           1           2           2           2           2

 Standardized atomic positions
   0.0000000000000000        0.0000000000000000        0.0000000000000000
   0.0000000000000000        0.0000000000000000        0.0000000000000000
   0.0000000000000000        1071644672.0000000        0.0000000000000000
   1071644672.0000000        0.0000000000000000        1071644672.0000000
   1073741824.0000000        1070805811.0000000        1073741824.0000000
   1070805811.0000000        0.0000000000000000        0.0000000000000000
Would you please let me know to get the correct std_positions? Thank you very much!Cheers,Yongsheng