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

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

 Hi Togo, 

Thanks for your quick reply. The problem is fixed following your suggestions. 

Cheers,Yongsheng

    On Monday, December 14, 2020, 9:07:33 AM GMT+8, Atsushi Togo <atz...@gm...> wrote:  
 
 Hi,

It's a bug. Thanks for your report. My fix is found in the develop
branch of spglib and exactly here:
https://github.com/spglib/spglib/blob/60a384b47e451de09b270fb5197c34c8531b5d02/example/spglib_f08.f90#L605-L607
The following is my test after the fix

## My test

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
  0.50000000000000000      0.50000000000000000      0.50000000000000000
  0.30000001192092896      0.30000001192092896        0.0000000000000000
  0.69999998807907104      0.69999998807907104        0.0000000000000000
  0.19999998807907104      0.80000001192092896      0.50000000000000000
  0.80000001192092896      0.19999998807907104      0.50000000000000000


## How to compile
% mkdir build && cd build
% cmake -DCMAKE_INSTALL_PREFIX="" -DCMAKE_EXPORT_COMPILE_COMMANDS=1
-DCMAKE_VERBOSE_MAKEFILE=1 ..
% make DESTDIR=. install
% cd ../example
** modify Makefile_f08 like lib = ../build/lib/libsymspg.a **
% make -f Makefile_f08
...
gfortran -g -fcheck=all -fbacktrace -c spglib_f08.f90
gfortran -g -fcheck=all -fbacktrace example_f08.f90 spglib_f08.o
../build/lib/libsymspg.a -o example
...

Togo

On Sun, Dec 13, 2020 at 11:24 PM Yongsheng Zhang via Spglib-users
<spg...@li...> wrote:
>
> 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
>
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-- 
Atsushi Togo


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