[Pw_forum] Fwd: about BFGS error

[Bipul Rakshit]

Dear PWSCF users,
Merry xmas to all of you. In continuation of my earlier message, I want to
ask one more thing is the energy it writes at the end before writing the
error

    number of scf cycles    =  11
     number of bfgs steps    =   7

     energy   old            =    -317.7992983002 Ry
     energy   new            =    -317.7992982807 Ry

     CASE: energy  _new > energy  _old


so can I take "energy new" as my ground state total energy of the system,
for the given configuration? Or I have to modify the value of
"etot_conv_thr" and "trust_radius_min" until the calculation finished
without bfgs error, and that "Final energy" is the ground state energy of
my given configuration?

thanks


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
Orissa
India



-- 
Dr. Bipul Rakshit
Research Associate,
Institute of Physics (IOP),
Bhubaneswar- 751 005
Orissa
India
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