[Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear Xacier Sir,

                   Thank you for your precious time to solve my problem.
The problem I was having, is that after doing cif2struct I am
always getting the struct file attached herewith. Please advise me the
needful.

with regards,

On Thu, 4 Jun 2020 at 12:28, Xavier Rocquefelte <
xavier.rocquefelte at univ-rennes1.fr> wrote:

> Dear Shamik
>
> I will do as I do with my colleagues who are learning how to use WIEN2k ;)
>
> Use the cif file I previously sent. If you directory is named Beta-Sn,
> rename the cif file Beta-Sn.cif.
>
> Then use cif2struct in this way: cif2struct Beta-Sn.cif. It will
> generate Beta-Sn.struct
>
> Then initialize the calculation and read carefully what WIEN2k is saying.
>
> You will see this message when doing sgroup:
>
>  >   sgroup    (08:56:30) 0.000u 0.000s 0:00.00 0.0%    0+0k 0+8io 0pf+0w
>    Names of point group: -4m2   -4m2   D2d
> warning: !!! Struct file is not consistent with space group found.
> Number and name of space group: 141 (I 41/a m d) [origin choice 2]
> warning: !!! Struct file is not consistent with space group found.
> -----> check in  TT.outputsgroup  for proper symmetry, compare
>         with your struct file and later with  TT.outputs
>         sgroup has also produced a new struct file based on your old one.
>         If you see warnings above, consider to use the newly generated
>         struct file, which you can view (edit) now.
> -----> continue with symmetry (old case.struct) or use/edit
> TT.struct_sgroup ? (c/e)
> e
>
> You see that WIEN2k is not happy with this setting and more specifically
> WIEN2k has only one origin choice for this space group (the second one)
> while the structure I sent you and the one you were using is based on
> the origin choice 1. But WIEN2k helps you and proposes to generate the
> structure file with the origin choice 2.
>
> Thus you must use the new file.
>
> e
> -----> Do you want to use the new struct file  ? (y/n)
> y
>   next is nn
>  >   nn    (08:57:51)  specify nn-bondlength factor: (usually=2) [and
> optionally dlimit, dstmax (about
>    1.d-5, 20)]
> 2
>   DSTMAX:   22.0000004768372
>   iix,iiy,iiz           5           5           5 55.0996900000000
>     55.0996900000000        30.0598750000000
>   NAMED ATOM: Sn1       Z changed to IATNR+999 to determine equivalency
>
>      ATOM  1  Sn1        ATOM  1  Sn1
>   RMT(  1)=2.50000 AND RMT(  1)=2.50000
>   SUMS TO 5.00000  LT.  NN-DIST= 5.71128
> NN ENDS
> 0.004u 0.000s 0:01.51 0.0%    0+0k 0+32io 0pf+0w
> -----> check in  TT.outputnn  for overlapping spheres,
>         coordination and nearest neighbor distances
> -----> continue with sgroup or edit the TT.struct file (c/e)
> c
>   next is sgroup
>  >   sgroup    (08:58:02) 0.000u 0.000s 0:00.00 0.0%    0+0k 0+8io 0pf+0w
>    Names of point group: -4m2   -4m2   D2d
> Number and name of space group: 141 (I 41/a m d) [origin choice 2]
> -----> check in  TT.outputsgroup  for proper symmetry, compare
>         with your struct file and later with  TT.outputs
>         sgroup has also produced a new struct file based on your old one.
>         If you see warnings above, consider to use the newly generated
>         struct file, which you can view (edit) now.
> -----> continue with symmetry (old case.struct) or use/edit
> TT.struct_sgroup ? (c/e)
> c
>
> And as you can see you have no more warnings.
>
> Best regards,
>
> Xavier
>
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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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