Dear all,
I have tried to calculate the Hubbard U parameter self-consistently using hp.x
code distributed with quantum-espresso software. In my calculations, the
estimate of the U parameter constantly increases with each iteration. I started
with a value of 0.0001 in the 0th iteration, relaxed the structure, and ran scf
calculation followed by hp.x calculation. The first estimate of the U parameter
is 25.6456 eV. I ran the second iteration with this value (relaxed the
structure and ran scf.x/hp.x) and got the second estimate of 116.1282 eV. On
the third iteration, U was 1073.3687 eV. I tried calculations with
'ortho-atomic' and 'atomic' projections. I tried calculations with the
different starting U. I always get the divergence of the U parameter. I am
using v.6.8 version of quantum-espresso. I attached pw.in and hp.in. Am I doing
something wrong? If not, what could be the reason for this behavior?
pw.in:
&control
prefix = 'LuH'
calculation = "scf"
tprnfor = .true.
tstress = .true.
outdir='./'
pseudo_dir='/scratch/djordjedangic/LuNH/'
&end
&system
ibrav = 0
nat = 4
ntyp = 2
ecutwfc = 100.0
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.015
input_dft = 'pbe'
lda_plus_u = .true.
lda_plus_u_kind = 0
U_projection_type = 'ortho-atomic'
Hubbard_U(1) = 0.0001
&end
&electrons
conv_thr = 1e-14
&end
ATOMIC_SPECIES
Lu 174.9668 Lu.upf
H 1.00784 H.upf
K_POINTS automatic
12 12 12 0 0 0
CELL_PARAMETERS (angstrom)
-2.494212191 -0.000000000 2.494212191
0.000000000 2.494212191 2.494212191
-2.494212191 2.494212191 -0.000000000
ATOMIC_POSITIONS (crystal)
Lu -0.0000000000 0.0000000000 -0.0000000000
H 0.2500000000 0.2500000000 0.2500000000
H 0.7500000000 0.7500000000 0.7500000000
H 0.5000000000 0.5000000000 0.5000000000
hp.in:
&inputhp
prefix = 'LuH'
outdir='./'
nq1=6
nq2=6
nq3=6
conv_thr_chi=1.0d-12
/
Kind regards,
Dorde
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