[QE-users] Slab relaxation : WARNING: bfgs curvature condition failed, Theta= 0.966
Omer Mutasim
omermutasim at ymail.com
Wed Sep 2 14:49:03 CEST 2020
Dear allDuring relaxation of Ni5P4 slab i got two warnings
as following:
"WARNING: bfgs curvature condition failed, Theta= 0.966.why do i get this warning ? is it harmful ? will it affect the accuracy of my results ?does it have something to do with the forces ? because forces are oscillating , when it reaches a minima it increases again, however, the total energy is decreasing.
output file:
number of scf cycles = 26 number of bfgs steps = 25
energy old = -6796.4810343691 Ry energy new = -6796.4914706394 Ry
CASE: energy _new < energy _old
WARNING: bfgs curvature condition failed, Theta= 0.966 new trust radius = 0.0509455738 bohr new conv_thr = 0.0000004331 Ry
ATOMIC_POSITIONS (angstrom)S 2.340144535 2.721680605 11.994091003O 0.826750286 2.840633158 11.928098766O 3.011602655 4.084944963 11.899615550Ni 3.112626633 1.402250430 1.053246060....
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