Dear QE users and developers,
Recently I used vc-relax to optimize Se in the honeycomb structure, but the
unit cell goes larger and larger without convergence. To me there must be
something wrong with my calculations. Do you have any idea to get everything
right?
Best
Jibiao Li
Yangtze Normal University, China
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/' ,
prefix = 'Se_hc' ,
disk_io = 'high' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 4.7126,
celldm(3) = 8.41,
nat = 2,
ntyp = 1,
ecutwfc = 41 ,
ecutrho = 180 ,
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'methfessel-paxton' ,
vdw_corr = 'grimme-d2' ,
/
&ELECTRONS
mixing_beta = 0.3D0 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dynamics = 'bfgs' ,
cell_dofree = '2Dxy' ,
/
ATOMIC_SPECIES
Se 78.96100 Se.pbe-van.UPF
ATOMIC_POSITIONS angstrom
Se 1.246899765 0.719897900 0.000000000
Se 0.000000000 0.000000000 0.000000000 0 0 0
K_POINTS automatic
9 9 1 0 0 0_______________________________________________
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