[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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