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

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

I suppose fortran users understand the difference of data orders in
memory between C and fortran. This is easily found reading the fortran
example.

Togo

On Sun, Oct 16, 2016 at 11:20 PM, Navaneetha Krishnan
<nav...@ca...> wrote:
> 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.



-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...