[QE-users] bfgs failed after 25 scf cycles and 23 bfgs steps, convergence not achieved

[Lorenzo Paulatto]

>     cell_dofree    = "2Dxy"

Hello Barsha,

you give very little detail about your system, but I would guess that 
the algorithm fails because the cell constraint does not allow the cell 
pressure to get under the threshold, you may need more vacuum or less 
tight constraint.

/If I have two types of atoms and put zero for starting_magnetization 
for both, how is it taken? If magnetization is given for one type of 
atom then how is it calculated? And if startine_magnetization is given 
for both, then what does the code consider?/

Because you have set lspinorb and noncolin=.true., the calculation will 
include spin-orbit coupling (if at least one of your pseudopotentials is 
full relativistic), but there will be no net magnetization as you are 
not breaking the spin symmetry in the initial conditions.
hth


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / telegram: lpaulatto
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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