Re: [Spglib-users] Symmetries for diamond-Si

[Navaneetha K. <nav...@ca...>]

Hi Atsushi,

Thanks for looking into this. I guess the problem is the same old "C uses
row-major storage and Fortran uses column-major storage". Because the
lattice matrix is not symmetric, I had this problem. Anyway, now it is
fixed. Thanks!

-Navaneeth

On Sun, Oct 16, 2016 at 10:04 AM, Atsushi Togo <atz...@gm...> wrote:

> Hi,
>
> I don't know well about fortran. But are you sure that you use
> 'reshape' in the correct way? The following gives 48 operations.
>
>   real*8, dimension(3, 3) :: lattice
>   real*8, dimension(3, 2) :: basis
>   integer, dimension(2) :: types
>   integer :: i
>
>   type(SpglibDataset) :: space_group_operations
>
>   lattice = reshape([-0.5d0,  0.0d0, -0.5d0, &
>                       0.0d0,  0.5d0,  0.5d0, &
>                       0.5d0,  0.5d0,  0.0d0], [3, 3])
>   basis = reshape([0.0d0, 0.0d0, 0.0d0, -0.25d0, 0.75d0, -0.25d0], [3, 2])
>   types = [1, 1]
>
> Togo
>
> On Sun, Oct 16, 2016 at 6:05 AM, Navaneetha Krishnan
> <nav...@ca...> wrote:
> > Hi Atsushi,
> >
> > Sure. I have attached a small fortran code, the fortran module for spglib
> > that I am using and the output file. Please take a look.
> >
> > I compiled with:
> >
> > gfortran spglib_f08.f90 spglib_Si_test.f90 -lsymspg -o spglib_Si_test
> >
> > Thanks,
> > -Navaneeth
> >
> > On Sat, Oct 15, 2016 at 12:52 PM, Atsushi Togo <atz...@gm...>
> wrote:
> >>
> >> Hi,
> >>
> >> Could you put a code (or script) that I can reproduce it?
> >>
> >> Togo
> >>
> >> On Sun, Oct 16, 2016 at 12:19 AM, Navaneetha Krishnan
> >> <nav...@ca...> wrote:
> >> > Hi,
> >> >
> >> > When I use the following lattice vectors,
> >> >
> >> > l1 : [-0.5a 0.0a 0.5a]
> >> > l2 : [0.0a 0.5a 0.5a]
> >> > l3 : [-0.5a 0.5a 0.0a]
> >> >
> >> > with the following basis atom positions in fractional coordinates:
> >> >
> >> > b1 : [0.0 0.0 0.0]
> >> > b2 : [-0.25 0.75 -0.25]
> >> >
> >> > I get only 16 symmetry operations instead of the usual 48 symmetries
> for
> >> > diamond lattice. Could someone let me know if they get this
> problem/let
> >> > me
> >> > know what I am doing wrong?
> >> >
> >> > Thanks,
> >> > -
> >> > Navaneeth,
> >> > Caltech.
> >> >
> >> >
> >> > ------------------------------------------------------------
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> >> >
> >>
> >>
> >>
> >> --
> >> Atsushi Togo
> >> Elements Strategy Initiative for Structural Materials, Kyoto university
> >> E-mail: atz...@gm...
> >
> >
> >
> >
> > --
> > Navaneetha Krishnan Ravichandran,
> > Graduate Student,
> > Mechanical Engineering,
> > Caltech.
>
>
>
> --
> Atsushi Togo
> Elements Strategy Initiative for Structural Materials, Kyoto university
> E-mail: atz...@gm...
>



-- 
Navaneetha Krishnan Ravichandran,
Graduate Student,
Mechanical Engineering,
Caltech.