[Pw_forum] about BFGS error

Bipul Rakshit bipulrr at gmail.com
Wed Dec 24 13:34:16 CET 2014

Dear users,
I am doing calculations of ZnO wurtzite structure, and varying ecutwfc and
ecutrho to check the energy convergence test. But in most of the runs it
ends with the following error

     from bfgs : error #         1
     bfgs history already reset at previous step

So its just a warning or there is some error in input or compilation?
I saw the previous threads and asked to reduce the "etot_conv_thr = 1.0d-5"
i did that to 1.5d-5 but still the error remains.
kindly help.
Dr. Bipul Rakshit
Research Associate,
Institute of Physics (IOP),
Bhubaneswar- 751 005
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