I am getting the initial guess structure using GABEDIT. But when I am running it on FIREFLY, I get this error:
* ... LESS THAN 3.000
**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... ****
ADDRESS 0x006953C7 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
I am attaching the input file for your reference. Please suggest me what to do. It is very difficult for me to check the 0.100 constraint and do the needful.
|This message contains the 60 kb attachment|
[ SAMPLE_1.out ]