ABINIT Discussion Forums

Dear David and Jordan,

Thanks.

best,

Marcio

I think I got it: ecutsm and dilatmx were missing in the second input file. Now I have:

P obtained in optimization: -1.4402E-6 GPa; P obtained with the SCF: -1.3885E-6 GPa.

I would appreciate if someone could confirm if this is correct.

thanks,

Marcio

Hi, I have performed a cell relaxation for Al2O3 using this input: #------------------------------------------------------------------------------ ndtset 2 ecutsm 0.5 # Set 1: Internal coordinate optimization optcell1 0 ionmov1 2 ntime1 20 tolmxf1 1.0e-8 # Set 2: Lattice parameter relaxation (re-opt...