[Wien] Problem in elastic properties

[upasana chauhan]

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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