[Pw_forum] bfgs : error # 1

Han Hsu hsuhan at cems.umn.edu
Wed Apr 7 23:37:47 CEST 2010

Dear PWscf users/developers,

I was performing an atomic-relaxation (calculation= 'relax') on a
spin-polarized system. It went well at the first 19 atomic steps. Then it
stopped with an error message "from bfgs : error #         1". The last
few lines of the output file is shown below. I have successfully performed
bfgs on the same system at different pressures (volumes). The difference
in the input file is only celldm(1). For other volumes, this error message
was not showing and the atomic relaxations were completed. I would
appreciate any hint. I am using espresso-4.1 compiled with ompi with mkl
library. Hope this information would be helpful.

     number of scf cycles    =  17
     number of bfgs steps    =   8

     energy   old            =   -1350.7860624581 Ry
     energy   new            =   -1350.7860605130 Ry

     CASE: energy  _new > energy  _old

     new trust radius        =       0.0000499345 bohr

     trust_radius < trust_radius_min

     resetting bfgs history

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

Han Hsu, Ph.D.
Postdoctoral Associate
Department of Chemical Engineering & Materials Science
University of Minnesota

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