[Wien] how to define new z and x axis in case.qtl file by visualizing structure

[Wasim Raja Mondal]

Dear All,
             If there is anybody who has experience in calculation of V2O3
corundum structure high temperature phase, please respond. It will be great
help.

Regards
Wasim

On Sun, Apr 12, 2020 at 5:33 AM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> Wasim,
>
> I'm not sure how those atomic position points fit into your original
> coordinate system.  You may need to know that to determine what you are
> looking for.
>
> I could be wrong, but I have attached a pdf file that I made that I
> currently believe shows how the qtl program uses the new x axis and z axis
> that you provide it.
>
> Kind Regards,
>
> Gavin
> On 4/11/2020 6:44 PM, Wasim Raja Mondal wrote:
>
>    Just for an example,
>
>
>    3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>
>    8      O4  O  0.55347  0.75000  1.05347
>
>
> If I take the difference from the above data as
>
>
>
>       0.41   0.31 0.20
>
>
> I have to construct miller indices h,k,l out of it like
>
>
>
>       1/0.41 1/0.31 1/0.20
>
>
> and take the multiplied factor so that they become integer (usual
> procedure to construct h,k,l).
>
>
> This can be for example as z axis. I have to define x axis such that this
> x will be orthogonal to z.
>
>
>
>
>
>
>
>
>
>
>
>
> On Sat, Apr 11, 2020 at 8:26 PM Wasim Raja Mondal <wasimr.mondal at gmail.com>
> wrote:
>
>> Thanks Gavin. So, this h,k,l are miller indices, right? If I want to take
>> the vector difference of these certisian coordinate, I have to construct
>> miller indices out of this vector component, to give input in case.qtl as
>> new z axis like 1 0 0.
>>
>> I got your point of orthogonal.
>>
>>
>> On Fri, Apr 10, 2020 at 4:48 AM Gavin Abo <gsabo at crimson.ua.edu> wrote:
>>
>>> Wasim,
>>>
>>> If you are asking in general how to put h,k,l values for a new z and x
>>> axis into case.inq.  The locrot has to be set to 2.  Then, you should
>>> be able to specify the new x and z values.
>>>
>>> As an example, do it incorrectly by specifying a non-orthogonal z and x
>>> with h,k,l of 0.5,1,0 and 1,0,0, respectively:
>>>
>>> username at computername:~/wiendata/TiC$ cat TiC.inq
>>> -9.0   3.0           Emin  Emax
>>>    2                 number of atoms
>>>    1  6 0  2       iatom,qsplit,symmetrize,locrot
>>> 1 2         nL, l-values
>>> 0.5 1 0       new z axis
>>> 1 0 0       new x axis
>>>    2  -2 0  0       iatom,qsplit,symmetrize,locrot
>>> 1 0         nL, l-values
>>>
>>> When you do that, you should get an error that they are non-orthogonal:
>>>
>>> username at computername:~/wiendata/TiC$ x qtl
>>> STOP x,z vectors not orthogonal
>>> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
>>>
>>> Now, do it correctly by specifying an orthogonal z and x with h,k,l of
>>> 0,1,0 and 1,0,0, respectively:
>>>
>>> username at computername:~/wiendata/TiC$ gedit TiC.inq
>>> username at computername:~/wiendata/TiC$ cat TiC.inq
>>> -9.0   3.0           Emin  Emax
>>>    2                 number of atoms
>>>    1  6 0  2       iatom,qsplit,symmetrize,locrot
>>> 1 2         nL, l-values
>>> 0 1 0       new z axis
>>> 1 0 0       new x axis
>>>    2  -2 0  0       iatom,qsplit,symmetrize,locrot
>>> 1 0         nL, l-values
>>> username at computername:~/wiendata/TiC$ x qtl
>>> STOP  QTL END
>>> 0.2u 0.0s 0:00.32 100.0% 0+0k 0+648io 0pf+0w
>>>
>>> You can see the z and x values are being picked up correctly as they
>>> appear in the case.outputq file:
>>>
>>> username at computername:~/wiendata/TiC$ grep New *.outputq
>>>  New z axis ||    0.0000   1.0000   0.0000
>>>  New x axis ||    1.0000   0.0000   0.0000
>>>   New local rotation matrix in global orthogonal system
>>>
>>> I don't know what h,k,l values for z and x need to be in your particular
>>> calculation, but hopefully the above helps if your question below is asking
>>> how the new x and z axis values, when you have them, need to be put into
>>> the case.inq file similar to the above.
>>>
>>> Kind Regards,
>>>
>>> Gavin
>>> On 4/9/2020 6:51 PM, Wasim Raja Mondal wrote:
>>>
>>> I am not able to figure out how to give h,k,l values to define x and z
>>> axis.
>>>
>>>
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