[Wien] Query regarding same structure with different symmetry

[Gavin Abo]

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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>
>
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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