Molcas Forum

Imon jyoti Dutta

Member

Registered: 2023-03-31

Posts: 3

Requesting to solve poly_aniso error!

Hi everyone!
I am using Poly_Aniso version 0.2. I am getting an error like-
"The number of exchange states is very large
EXCH=
^P<9a>^A^@
The calculation will continue, but might take some time
We recomend to switch OFF the computation of powder magnetization"

Could you please suggest how to solve this error. Thank you in advance.
I am attaching my input file herewith:

&POLY_ANISO &END
nneq
 12  T
 1  1  1  1  1  1  1  1  1  1  1  1
 2  2  2  2  3  3  3  3  3  3  3  3
PAIR
12
1 5   0.07
2 7   0.07
3 9   0.07
4 11  0.07
1 12  0.07
2 6   0.07
3 8   0.07
4 10  0.07
5 6   0.7
7 8   0.7
9 10  0.7
11 12 0.7
ZJPR
-0.01
UBAR
coor
-3.134949000      2.472181000     14.981597000
-2.472181000     -3.134949000     11.048003000
3.134949000      -2.472181000     14.981597000
2.472181000       3.134949000     11.048003000
-4.292288000     -0.776167000     15.422278000
-2.452067483     -2.742468550     14.440571317
0.776167000      -4.292288000     10.607322000
2.742468550      -2.452067483     11.589028683
4.292288000       0.776167000     15.422278000
2.452067483       2.742468550     14.440571317
-0.776167000      4.292288000     10.607322000
-2.785523000      2.450743000     11.602954000
MLTP
24
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
END