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/[email protected]/msg05509.html
[2]
https://www.mail-archive.com/[email protected]/msg07769.html
[3]
https://www.mail-archive.com/[email protected]/msg20320.html
[4]
https://www.mail-archive.com/[email protected]/msg21157.html
[5] http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html
[6]
https://www.mail-archive.com/[email protected]/msg19372.html
[7] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[8]
https://www.mail-archive.com/[email protected]/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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