Convergence issue of a 2x2x2 supercell with Ni (111) surface
Dear all,
My objective of using QE is to calculate the adsorption energy of diphenyl
ether over Ni (111) surface.
Initially I have taken CIF file of FCC Ni and created a 2x2x2 supercell (7
layer) of Ni in VESTA.
Next I have transformed the (111) surface of this supercell, so as to expose
the (111) surface to top of this supercell.
Next I have added 10A vacuum in z direction.(After this the supercell was
periodic in x and y direction but not in z direction).
Next I have done a relaxation calculation where in Im facing the convergence
problem.
I have tried various pseudopotentials (PAW and ultrasoft), also I have tried
with Cg and Davidson diagonilization.
I have tried with ibrav =8 (Orthorhombic) and 14 (triclinic).
Ecutwfc and Ecutrho were chosen from the pseudopotentiafile. However the
convergence is not achieved in any case.
Kindly have a look into my input file and help me in troubleshooting this issue.
______________________________________________________________________________________________________________________________________________________
&CONTROL
calculation = "relax"
prefix= 'Ni222'
tstress = .true.
tprnfor = .true.
verbosity = 'high'
etot_conv_thr = 1e-6
forc_conv_thr = 1e-5
pseudo_dir='./pseudo'
outdir = './outdir'
/
&SYSTEM
a = 8.51233e+00
b = 4.91460e+00
c = 2.20383e+01
ibrav = 8
nat = 56
ntyp = 1
ecutwfc =45
ecutrho =250
noncolin =.true.
lspinorb =.true.
!nspin =2
occupations ='smearing'
smearing ='gaussian'
degauss =0.002
starting_magnetization = 0.5
/
&ELECTRONS
conv_thr = 1.00000e-06
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_positions='from_input'
ion_dynamics = "bfgs"
/
&CELL
/
ATOMIC_SPECIES
Ni 58.69340 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Ni 0.000000 0.000000 0.000000
Ni 0.000000 0.000000 12.038267
Ni 5.674892 0.000000 8.025519
Ni 2.837442 0.000000 4.012748
Ni 2.837442 0.000000 10.031882
Ni 0.000000 0.000000 6.019134
Ni 5.674892 0.000000 2.006385
Ni 7.093609 2.457299 10.031882
Ni 4.256167 2.457299 6.019134
Ni 1.418725 2.457299 2.006385
Ni 1.418725 2.457299 8.025519
Ni 7.093609 2.457299 4.012748
Ni 4.256167 2.457299 0.000000
Ni 4.256167 2.457299 12.038267
Ni 0.709358 1.228650 10.031882
Ni 6.384250 1.228650 6.019134
Ni 3.546809 1.228650 2.006385
Ni 3.546809 1.228650 8.025519
Ni 0.709358 1.228650 4.012748
Ni 6.384250 1.228650 0.000000
Ni 6.384250 1.228650 12.038267
Ni 7.802976 3.685949 8.025519
Ni 4.965525 3.685949 4.012748
Ni 2.128084 3.685949 0.000000
Ni 2.128084 3.685949 12.038267
Ni 2.128084 3.685949 6.019134
Ni 7.802976 3.685949 2.006385
Ni 4.965525 3.685949 10.031882
Ni 0.709358 3.685949 10.031882
Ni 6.384250 3.685949 6.019134
Ni 3.546809 3.685949 2.006385
Ni 3.546809 3.685949 8.025519
Ni 0.709358 3.685949 4.012748
Ni 6.384250 3.685949 0.000000
Ni 6.384250 3.685949 12.038267
Ni 7.802976 1.228650 8.025519
Ni 4.965525 1.228650 4.012748
Ni 2.128084 1.228650 0.000000
Ni 2.128084 1.228650 12.038267
Ni 2.128084 1.228650 6.019134
Ni 7.802976 1.228650 2.006385
Ni 4.965525 1.228650 10.031882
Ni 7.093609 0.000000 10.031882
Ni 4.256167 0.000000 6.019134
Ni 1.418725 0.000000 2.006385
Ni 1.418725 0.000000 8.025519
Ni 7.093609 0.000000 4.012748
Ni 4.256167 0.000000 0.000000
Ni 4.256167 0.000000 12.038267
Ni 5.674892 2.457299 8.025519
Ni 2.837442 2.457299 4.012748
Ni 0.000000 2.457299 0.000000
Ni 0.000000 2.457299 12.038267
Ni 0.000000 2.457299 6.019134
Ni 5.674892 2.457299 2.006385
Ni 2.837442 2.457299 10.031882
K_POINTS {automatic}
1 1 1 0 0 0
______________________________________________________________________________________________________________________________________________________
Thanking you
Suraj
Research student, IIT Kharagpur
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