[QE-users] Difficulty in scf convergence of the system having rare earth element
Rubee Swarnkar
Rubee1702 at outlook.com
Sun May 3 21:01:18 CEST 2026
Hi,
Dear QE users,
I am trying to relax a system using DFT+U that contains the rare‑earth element terbium (Tb). However, the convergence is very slow; even when the inner cycle appears to pass the convergence threshold, it take very long to converge and seems like stuck in one step. This behaviour repeats after 7 scf cycle. Why does this behavior occur? can anyone suggest me how can it be fixed? I am attaching the input file and the output for reference.
Thank you for your kind attention.
………………..........................................................
&CONTROL
calculation = 'relax'
restart_mode = 'restart'
prefix = ‘DD_str'
pseudo_dir = ‘./pseudo'
outdir = './tmp'
tprnfor = .true.
wf_collect = .true.
verbosity = 'high'
nstep = 500
/
&SYSTEM
ibrav = 0
nat = 113
ntyp = 4
ecutwfc = 80
ecutrho = 480
nspin = 2
occupations = 'smearing'
smearing = 'mv'
degauss = 0.001
input_dft = 'vdW-DF2-B86R'
starting_magnetization(1) = 0.7
lda_plus_u = .true.
lda_plus_u_kind = 0
Hubbard_U(1) = 6
U_projection_type = 'atomic'
/
&ELECTRONS
mixing_mode = 'local-TF'
mixing_beta = 0.3
conv_thr = 1.0d-7,
electron_maxstep = 400
/
&IONS
/
………………………………………………………………………………………………………………………………………………………………………………
The scf cycle
estimated scf accuracy < 2.5E-09 Ry
estimated scf accuracy < 2.7E-09 Ry
estimated scf accuracy < 2.3E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
number of scf cycles = 28
estimated scf accuracy < 0.00177533 Ry
estimated scf accuracy < 0.00097857 Ry
estimated scf accuracy < 0.00001167 Ry
estimated scf accuracy < 0.00000506 Ry
estimated scf accuracy < 0.00000086 Ry
estimated scf accuracy < 0.00000043 Ry
estimated scf accuracy < 0.00000019 Ry
estimated scf accuracy < 0.00000014 Ry
estimated scf accuracy < 0.00000007 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000004 Ry
estimated scf accuracy < 0.00000003 Ry
estimated scf accuracy < 0.00000002 Ry
estimated scf accuracy < 0.00000001 Ry
estimated scf accuracy < 0.00000001 Ry
estimated scf accuracy < 9.2E-09 Ry
estimated scf accuracy < 6.6E-09 Ry
estimated scf accuracy < 6.0E-09 Ry
estimated scf accuracy < 6.1E-09 Ry
estimated scf accuracy < 4.1E-09 Ry
estimated scf accuracy < 3.7E-09 Ry
estimated scf accuracy < 3.5E-09 Ry
estimated scf accuracy < 3.0E-09 Ry
estimated scf accuracy < 2.8E-09 Ry
estimated scf accuracy < 2.5E-09 Ry
estimated scf accuracy < 2.4E-09 Ry
estimated scf accuracy < 2.3E-09 Ry
estimated scf accuracy < 2.2E-09 Ry
estimated scf accuracy < 2.1E-09 Ry
estimated scf accuracy < 2.0E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 2.0E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 2.1E-09 Ry
estimated scf accuracy < 2.0E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 2.0E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 2.0E-09 Ry
estimated scf accuracy < 2.0E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 2.0E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
number of scf cycles = 29
estimated scf accuracy < 0.00039020 Ry
estimated scf accuracy < 0.00021700 Ry
estimated scf accuracy < 0.00000297 Ry
estimated scf accuracy < 0.00000117 Ry
estimated scf accuracy < 0.00000026 Ry
estimated scf accuracy < 0.00000012 Ry
estimated scf accuracy < 0.00000006 Ry
estimated scf accuracy < 0.00000004 Ry
estimated scf accuracy < 0.00000002 Ry
estimated scf accuracy < 0.00000002 Ry
estimated scf accuracy < 9.8E-09 Ry
estimated scf accuracy < 8.2E-09 Ry
estimated scf accuracy < 5.1E-09 Ry
estimated scf accuracy < 4.4E-09 Ry
estimated scf accuracy < 3.5E-09 Ry
estimated scf accuracy < 3.1E-09 Ry
estimated scf accuracy < 2.6E-09 Ry
estimated scf accuracy < 2.4E-09 Ry
estimated scf accuracy < 2.1E-09 Ry
estimated scf accuracy < 2.1E-09 Ry
estimated scf accuracy < 1.9E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.8E-09 Ry
estimated scf accuracy < 1.7E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.6E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.5E-09 Ry
estimated scf accuracy < 1.4E-09 Ry
estimated scf accuracy < 1.4E-09 Ry
estimated scf accuracy < 1.4E-09 Ry
estimated scf accuracy < 1.4E-09 Ry
estimated scf accuracy < 1.4E-09 Ry
estimated scf accuracy < 1.4E-09 Ry
estimated scf accuracy < 2.1E-09 Ry
estimated scf accuracy < 0.00000005 Ry
estimated scf accuracy < 9.7E-09 Ry
estimated scf accuracy < 0.00000016 Ry
estimated scf accuracy < 0.00000033 Ry
estimated scf accuracy < 0.00000012 Ry
estimated scf accuracy < 0.00000009 Ry
estimated scf accuracy < 0.00000012 Ry
estimated scf accuracy < 0.00000019 Ry
estimated scf accuracy < 0.00000021 Ry
estimated scf accuracy < 0.00000004 Ry
estimated scf accuracy < 0.00000005 Ry
estimated scf accuracy < 0.00000002 Ry
estimated scf accuracy < 0.00000002 Ry
estimated scf accuracy < 0.00000009 Ry
estimated scf accuracy < 0.00000004 Ry
estimated scf accuracy < 6.4E-09 Ry
estimated scf accuracy < 0.00000004 Ry
estimated scf accuracy < 0.00000005 Ry
estimated scf accuracy < 0.00000001 Ry
estimated scf accuracy < 2.5E-09 Ry
estimated scf accuracy < 0.00000002 Ry
estimated scf accuracy < 3.2E-09 Ry
estimated scf accuracy < 5.6E-09 Ry
estimated scf accuracy < 2.2E-09 Ry
estimated scf accuracy < 0.00000001 Ry
estimated scf accuracy < 3.7E-09 Ry
estimated scf accuracy < 0.00000013 Ry
estimated scf accuracy < 0.00000008 Ry
estimated scf accuracy < 0.00000001 Ry
estimated scf accuracy < 5.0E-09 Ry
estimated scf accuracy < 5.7E-09 Ry
estimated scf accuracy < 6.7E-09 Ry
estimated scf accuracy < 3.1E-09 Ry
estimated scf accuracy < 7.3E-09 Ry
estimated scf accuracy < 2.6E-09 Ry
estimated scf accuracy < 2.2E-09 Ry
estimated scf accuracy < 4.4E-09 Ry
estimated scf accuracy < 1.3E-09 Ry
With Regards,
Rubee
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