Hi
I am getting an error { Error in routine bfgs (1): dE0s is positive
which should never happen }. The output file is attached for your kind
perusal.This is the 2nd time I am getting the same error consecutively.
I followed what Nick had suggested on the pwforum to take the relaxed
co-ordinates, make a new input file and resubmit, but it didn't
work.Thanks.
--
best wishes
amitha
Dr.B.E.Amitha Rani
Principal Scientist
9481025441
080-25086473
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