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#1 2019-11-04 19:38:09

amanuv
Member
Registered: 2019-05-07
Posts: 2

Computing exchange Interaction for Dy-Dy complex using &POLY_ANISO

Hi all,
I am trying to compute exchange interaction in Dy-Dy (dinuclear lanthanide complexes under Ligand environment).
I have used Fragment approach (La-Dy, Dy-La), well described in (https://www.nature.com/articles/srep24046), to compute spin-orbit coupling using RASSI and with &single_aniso I have successfully computed crystal field parameters on each metal center.
Now, I want to estimate the exchange interaction between crystal field levels on both metal center. So far, I have tried following input with additional files in the same direction aniso_1.input and aniso_2.input.
(I thoroughly studied the manual for Poly_Aniso (https://chem.kuleuven.be/en/research/qc … iso_manual) but couldn´t figure out the error. 


   &POLY_ANISO
NNEQ
2 T                     (both are computed at ab-initio level)
1 1                     (1 magnetic center of the first kind (Dy)) 
2 1                     (2 magnetic center of the first kind (Dy))
PAIR
64                       (8 kramer doublet on both magnetic center, so total exchange matrix will be 8x8=64)
1 1   J11
1 2   J12
1 3   J13
1 4   J14
1 5   J15
1 6   J16
1 7   J17
1 8   J18
2 1   J21
2 2   J22
2 3   J23
2 4   J24
2 5   J25
2 6   J26
2 7   J27
2 8   J28
3 1   J31
3 2   J32
3 3   J33
3 4   J34
3 5   J35
3 6   J36
3 7   J37
3 8   J38
4 1   J41
4 2   J42
4 3   J43
4 4   J44
4 5   J45
4 6   J46
4 7   J47
4 8   J48
5 1   J51
5 3   J53
5 4   J54
5 5   J55
5 6   J56
5 7   J57
5 8   J58
6 1   J61
6 2   J62
6 3   J63
6 4   J64
6 5   J65
6 6   J66
6 7   J67
6 8   J68
7 1   J71
7 2   J72
7 3   J73
7 4   J74
7 5   J75
7 6   J76
7 7   J77
7 8   J78
8 1   J81
8 2   J82
8 3   J83
8 4   J84
8 5   J85
8 6   J86
8 7   J87
8 8   J88
END Of Input

I have encountered following error:

At line 126 of file /home/.soft/OpenMolcas2/src/poly_aniso/fetch_init_const.f (unit = 5, file = 'stdin')
Fortran runtime error: Bad repeat count in item 3 of list input

Error termination. Backtrace:
#0  0x7f7f309cc607 in ???
#1  0x7f7f309cd115 in ???
#2  0x7f7f309cd869 in ???
#3  0x7f7f30a87f9a in ???
#4  0x7f7f30a88078 in ???
#5  0x7f7f30a8bb7b in ???
#6  0x4203bb in ???
#7  0x46459f in ???
#8  0x40b4b4 in ???
#9  0x7f7f2fa8b6e4 in ???
#10  0x40b501 in ???
        at ../sysdeps/x86_64/start.S:122
#11  0xffffffffffffffff in ???

I could not understand the error. Any help will be appreciated.

Thank you

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