Hello QE users,
I am trying to do relax followed by vc-relx calculation for a molecular crystal
with QE. There are 13 polymorphic crystals. For 8 out of 13 structures, relax
calculations converged with this input
&CONTROL
!
calculation = 'relax'
prefix = 'polymorph'
pseudo_dir = '/home/ps0579/SSSP'
outdir = './out_ROY_R'
nstep = 150
!
/
&SYSTEM
!
ibrav = 0
nat = 216
ntyp = 5
vdw_corr = 'grimme-d3'
occupations = 'fixed'
ecutrho = 480.0
ecutwfc = 60.0
!
/
&ELECTRONS
!
conv_thr = 1e-06
electron_maxstep = 300
diagonalization = 'cg'
mixing_beta = 0.4D0
!
/
&IONS
ion_dynamics = 'bfgs'
!
/
&CELL
/
K_POINTS automatic
1 1 1 0 0 0
But the convergence was not achieved for the other 5 structures and failed
after a few BFGS steps, and SCF doesn't converge within 300 steps. What
parameters should I change to converge? I tried increasing ecut and lowering
mixing_beta and mixing_mode to local-TF, but still, it doesn't converge.
Best,
Pradip Si
University of North Texas
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