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

[Atsushi T. <atz...@gm...>]

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.
>> >
>> >
>> > ------------------------------------------------------------------------------
>> > Check out the vibrant tech community on one of the world's most
>> > engaging tech sites, SlashDot.org! http://sdm.link/slashdot
>> > _______________________________________________
>> > Spglib-users mailing list
>> > Spg...@li...
>> > https://lists.sourceforge.net/lists/listinfo/spglib-users
>> >
>>
>>
>>
>> --
>> 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...