[Wien] Query regarding same structure with different symmetry

[shamik chakrabarti]

Dear Prof. Gavin,
                          Thank you for your illaborative response Sir. The
problem is solved.

with kind regards,

On Thu, 28 Jul 2022 at 09:19, Gavin Abo <gabo13279 at gmail.com> wrote:

> If you have a struct file with spacegroup B112/m [ cell choice 2 ] (No.
> 12), you should be able to view it in StructGen for example then copy and
> paste the structure parameters from it into SETSTRU [1] box for converting
> it to C12/m1 [ cell choice 1 ] (No. 12).
>
> Alternatively, you could likely open the struct file with spacegroup
> B112/m [ cell choice 2 ] (No. 12) in VESTA and export it as a cif file.
> Then, you could try loading that cif file in SETSTRU for converting it to
> C12/m1 [ cell choice 1 ] (No. 12).
>
> In the WIEN2k 21.1 usersguide (UG) on page 231, there is section "9.24
> struct2cif" [2].  Instead of VESTA, there is struct2cif that you could try.
>
> On the other hand, if your struct file has a P lattice type with no space
> group, then you could use "x sgroup" (refer to section "6.2 SGROUP" on page
> 114 of the UG [2]).  If the P struct file does indeed reduce to be a
> structure having the B112/m [ cell choice 2 ] (No. 12), then you can accept
> the new struct file from sgroup that has spacegroup B112/m [ cell choice 2
> ] (No. 12).  The methods described above could then be used to get C12/m1 [
> cell choice 1 ] (No. 12) using SETSTRU.
> [1] https://www.cryst.ehu.es/cryst/setstru.html
> [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
>
> Kind Regards,
> Gavin
> WIEN2k user
>
> On 7/27/2022 7:53 AM, shamik chakrabarti wrote:
>
> Dear Prof. Gavin,
>
>                      I have another query. I want to transform the DFT
> converged struct file with B112/m [ cell choice 2 ] (No. 12) to the
> analogue of Experimental cif file with C12/m1 [ cell choice 1 ] (No. 12) .
> But, as the struct file comes with P type, it is not able to be recognized
> as B112/m [ cell choice 2 ] (No. 12) in the link you have provided. Please
> suggest what to do?
>
> with kind regards,
>
> On Wed, 27 Jul 2022 at 14:46, shamik chakrabarti <shamik15041981 at gmail.com>
> wrote:
>
>> Dear Prof. Gavin,
>>  .  .  .  .  .  .  Thank you for your informative response Sir. It is
>> very helpful for me.
>>
>> With kind regards,
>>
>> On Wed, Jul 27, 2022, 13:47 Gavin Abo <gabo13279 at gmail.com> wrote:
>>
>>> If it is the "Transformation matrix (P,p)" that you are looking for, you
>>> can get it as follows.
>>>
>>> 1. Go to: https://www.cryst.ehu.es/cryst/setstru.html
>>>
>>> 2. Click Browse button and select your Li3Co2SbO6_EXP_ncm.cif
>>>
>>> 3. Click Transform button
>>>
>>> 4. Select Initial C 1 2/m 1 [ cell choice 1 ]
>>>
>>> 5. Select Final B 1 1 2/m [ cell choice 2 ]
>>>
>>> 6. Click Transform button
>>>
>>> 7. Finally, you should see the following:
>>>
>>> *Initial Setting*: C12/m1 [ cell choice 1 ] (No. 12)
>>>
>>> 12
>>> 5.2161 8.9888 5.1706 90 110.082 90
>>>
>>> ...
>>>
>>> *Final Setting*: B112/m [ cell choice 2 ] (No. 12)
>>>
>>> 12 #B112/m:c2
>>> 5.2161 5.9516 8.9888 90.00 90.00 125.32
>>>
>>> ...
>>>
>>> *Transformation matrix (P, p): a,-a-c,b; 0,0,0*
>>>
>>> Matrix form:
>>>
>>> (P, p) =
>>>
>>> [     1    -1     0 ] [      0]
>>> [     0     0     1 ] [      0]
>>> [     0    -1     0 ] [      0]
>>>
>>> Kind Regards,
>>> Gavin
>>> WIEN2k user
>>>
>>> References:
>>>
>>> https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-doc-trmat
>>>
>>>
>>> https://mattermodeling.stackexchange.com/questions/4090/rotation-of-crystal-structure-to-match-another-structure-of-the-same-compound-po
>>>
>>> On 7/25/2022 9:46 AM, shamik chakrabarti wrote:
>>>
>>> Dear Wien2k users,
>>>                                Please pardon me for asking a question
>>> which may not directly linked to wien2k. I have two structures of
>>> Li3Co2SbO6 (attached with this mail), one from experiment & another from
>>> DFT simulation. The experimental structure is monoclinic with angle
>>> Beta=110.082 degree. To simulate this monoclinic structure I have to make
>>> the following changes using Vesta; b to c, c to b, & angle Gamma= 125.318
>>> degree. My query is; how the value of angle different from 90 degree
>>> changes from 110.082 degree to 125.318 degree? Could you suggest the
>>> symmetry operation required to change this value?
>>>
>>> Looking forward to your reply.
>>>
>>> with regards,
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>>
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>>> SEARCH the MAILING-LIST at:
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>>>
>>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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