[Wien] Problem in elastic properties

[Gavin Abo]

As seen in past posts [1-3], those "Mult not equal" and "ityp not equal" 
errors typically can be solved by answering y to do you want to use the 
new .struct_nn file.  For example:

-----> DO YOU WANT TO USE THE NEW tetra.struct_nn file (y/n) y

However, after answering y to take .struct_nn as your new .struct file.  
Look at the new .struct in XCrySDen or VESTA [4] and in StructGen for 
checking yourself if the structure is as it should be.

If the structure isn't as it should be, it could be that special labels 
are needed like that described at [5].

With elastic constants you distort the original 'crystal' structure [6], 
such that have to be careful not to destroy the crystal by putting the 
atomic positions to close to each other or too far apart.

Also, you will want to make sure you are using the latest version of 
WIEN2k (21.1).  As on the updates page [7], you can see that the nn 
program has an improvement for bond angles where is has under 
"VERSION_21: 10.4.2021":

*SRC_nn*: calculates also bond angles

There is also a bug in the nn program of version 21.1 and older WIEN2k 
versions, the bug fix for the WIEN2k 21.1 version is at [8].  Instead of 
applying the fix by hand, if you prefer to use patch [9], there is a 
nn.patch that I made for that at [10].

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05509.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07769.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20320.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21157.html
[5] http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html
[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19372.html
[7] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[8] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21257.html
[9] https://en.wikipedia.org/wiki/Patch_(Unix)
[10] https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

Kind Regards,
Gavin
WIEN2k user

On 7/23/2022 8:15 AM, upasana chauhan wrote:
> Dear SIr/Ma'am
> Greetings!
> During running tetra calculations in elastic properties, i am getting 
> following error:
>
> Use old or new scheme (o/N)
>
> n
>
> specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
> dstmax (about
>
> 1.d-5, 20)]
>
> DSTMAX: 23.5553344200000
>
> iix,iiy,iiz 3 3 5 63.3463350000000
>
> 63.3463350000000 106.105110000000
>
>
> ATOM 1 Na ATOM 4 Br
>
> RMT( 1)=2.50000 AND RMT( 4)=2.31000
>
> SUMS TO 4.81000 LT. NN-DIST= 7.46544
>
>
> ATOM 2 Ag ATOM 4 Br
>
> RMT( 2)=2.42000 AND RMT( 4)=2.31000
>
> SUMS TO 4.73000 LT. NN-DIST= 5.27886
>
>
> ATOM 3 Sb ATOM 4 Br
>
> RMT( 3)=2.42000 AND RMT( 4)=2.31000
>
> SUMS TO 4.73000 LT. NN-DIST= 5.27886
>
>
> ATOM 4 Br ATOM 3 Sb
>
> RMT( 4)=2.31000 AND RMT( 3)=2.42000
>
> SUMS TO 4.73000 LT. NN-DIST= 5.27886
>
> *WARNING: Mult not equal. PLEASE CHECK outputnn-file*
>
> *WARNING: ityp not equal. PLEASE CHECK outputnn-file*
>
> *WARNING: ityp not equal. PLEASE CHECK outputnn-file*
>
> NN created a new tetra.struct_nn file
>
> NN created a new CASE.STRUCT_NN FILE
>
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+80io 0pf+0w
>
> atom Z RMT-max RMT
>
> 1 11.0 2.50000 2.50000
>
> 2 47.0 2.42 2.42
>
> 3 51.0 2.42 2.42
>
> 4 35.0 2.30 2.30
>
> file tetra.struct_setrmt generated
>
> Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
>
> a
>
> next is nn
>
> > nn (19:38:04) specify nn-bondlength factor: (usually=2) [and 
> optionally dlimit, dstmax (about
>
> 1.d-5, 20)]
>
> 3
>
> DSTMAX: 23.5553344200000
>
> iix,iiy,iiz 3 3 5 63.3463350000000
>
> 63.3463350000000 106.105110000000
>
>
> ATOM 1 Na ATOM 4 Br
>
> RMT( 1)=2.50000 AND RMT( 4)=2.30000
>
> SUMS TO 4.80000 LT. NN-DIST= 7.46544
>
>
> ATOM 2 Ag ATOM 4 Br
>
> RMT( 2)=2.42000 AND RMT( 4)=2.30000
>
> SUMS TO 4.72000 LT. NN-DIST= 5.27886
>
>
> ATOM 3 Sb ATOM 4 Br
>
> RMT( 3)=2.42000 AND RMT( 4)=2.30000
>
> SUMS TO 4.72000 LT. NN-DIST= 5.27886
>
>
> ATOM 4 Br ATOM 3 Sb
>
> RMT( 4)=2.30000 AND RMT( 3)=2.42000
>
> SUMS TO 4.72000 LT. NN-DIST= 5.27886
>
> *WARNING: Mult not equal. PLEASE CHECK outputnn-file*
>
> *WARNING: ityp not equal. PLEASE CHECK outputnn-file*
>
> *WARNING: ityp not equal. PLEASE CHECK outputnn-file*
>
> NN created a new tetra.struct_nn file
>
> NN created a new CASE.STRUCT_NN FILE
>
> 0.0u 0.0s 1:29.64 0.0% 0+0k 0+176io 0pf+0w
>
> -----> check in tetra.outputnn for overlapping spheres,
>
> coordination and nearest neighbor distances
>
> nn has created a new struct file with different multiplicities
>
> -----> DO YOU WANT TO USE THE NEW tetra.struct_nn file (y/n)
>
>
> Kindly tell me the solution.
> Thank You!
> Best Regards!
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