NdFe11Ti input

Posted on : June 06, 2022 (Mon) 00:52:57

by ibrahim

Dear All,

I am trying to run total energy calculations for the NdFe11Ti magnet, which has the ThMn12 structure. Here I created my input file but I got a strange error. I cannot figure out my mistake, can you please help me with that ?

Input file:

#---------------------------------- NdFe11Ti ----------------------------------
go data/ndfe11ti_lmax3 bct 16.18,0.5597, , , , ,
0.001 1.4 srals mjwasa mag 2nd
update 1 250 0.020
4
Nd 1 0 0.0 3 60 100
FeTi_8i 2 0 0.0 2 26 75
2 22 25
Fe_8j 2 0 0.0 2 26 100
Fe_8f 1 0 0.0 2 26 100
13
0 0 0 Nd
0.35340000 0.00000000 0.00000000 FeTi_8i
0.64660000 0.00000000 0.00000000 FeTi_8i
0.00000000 0.35340000 0.00000000 FeTi_8i
0.00000000 0.64660000 0.00000000 FeTi_8i
0.27530000 0.50000000 0.00000000 Fe_8j
0.22470000 0.00000000 0.27985000 Fe_8j
0.50000000 0.27530000 0.00000000 Fe_8j
0.00000000 0.22470000 0.27985000 Fe_8j
0.25000000 0.25000000 0.13992500 Fe_8f
0.25000000 -0.25000000 0.13992500 Fe_8f
-0.25000000 0.25000000 0.13992500 Fe_8f
0.25000000 0.25000000 -0.13992500 Fe_8f
#-------------------------------------------------

Error:
***wrn in readin...illegal input: check the following or preceding cards
Fe_8j 2 0 0.0 2 26 100

Thanks a lot.