[QE-users] SCF calculation with SOC fails to converge

[猛猛]

Dear Aolei:
In my perspective, if you want to continue to do the scf calculations by reading the previous data, you need to change the "restart_mode" . The "restart_mode" you set is 'from_scratch' which means performing a new calculation without reading the previous data. Instead, 'restart' is the option that you want to continue the scf calculation.
So, in my opinion, when finishing the non-SOC scf calculation, you need to change 'from_scratch' to 'restart'. Then the QE will continue to do the scf calculation by reading the non-SOC scf's result. 
You can also check the manual in Quantum Espresso website. In the Input File Description, it tells:
'restart'
From previous interrupted run. Use this switch only if you want to continue, using the same number of processors and parallelization, an interrupted calculation. Do not use to start a new one, or to perform a non-scf calculations. Works only if the calculation was cleanly stopped using variable max_seconds, or by user request with an "exit file" (i.e.: create a file "prefix".EXIT, in directory "outdir"; see variables prefix, outdir). The default for startingwfc and startingpot is set to 'file'.
Since I'm also the beginner of QE, I cannot guarantee that whether my suggestion is correct or helpful. Please take them as a reference.
Best wishes,
MM
---- Replied Message ----
FromWang, Aolei via users<users at lists.quantum-espresso.org>Date12/3/2025 19:55Tousers at lists.quantum-espresso.org<users at lists.quantum-espresso.org>Subject[QE-users] SCF calculation with SOC fails to converge
Dear all, I am currently performing an SCF calculation with SOC for a 2D In₂Se₃ system, but I am encountering convergence issues. First, I successfully performed a non-SOC SCF calculation that converged properly. Then, for the SOC calculation, I used startingpot='file' to read the charge density from the previous calculation. However, the SOC SCF fails to converge.
Here are some details about my setup: QE version: 7.5; The system is metallic, so I used smearing='mv' with degauss=0.02; Due to the dipole moment in the system, I included the relevant electric field parameters; Pseudopotentials: ONCV fully-relativistic version.
Could you please help me identify what might be causing this convergence issue? Any suggestions would be greatly appreciated.
Below is the input file for the SOC run: 
&CONTROL
calculation = 'scf'
prefix = 'in2se3'
restart_mode = 'from_scratch'
outdir = './soc'
pseudo_dir = './pseudo'
verbosity = 'high'
etot_conv_thr = 1e-7
forc_conv_thr = 1e-4
tefield = .true.
dipfield = .true.
/
&SYSTEM
ibrav = 0
nat = 10
ntyp = 2
nbnd = 160
ecutwfc = 70
ecutrho = 400
occupations = 'smearing'
smearing = 'mv'
degauss = 0.02
noncolin = .true.
lspinorb = .true.
vdw_corr = 'dft-d3'
edir = 3
emaxpos = 0.95
eopreg = 0.05
eamp = 0.0
/
&ELECTRONS
electron_maxstep = 100
conv_thr = 1e-5
diagonalization = 'david'
mixing_mode = 'local-TF'
mixing_beta = 0.1
mixing_ndim = 12
startingpot = 'file'
startingwfc = 'atomic+random'
/
ATOMIC_SPECIES
In 114.818 In_PBE_FR.SG15v1.2.UPF
Se 78.971 Se_PBE_FR.SG15v1.2.UPF
K_POINTS { automatic }
12 12 1 0.000000 0.000000 0.000000
CELL_PARAMETERS (angstrom)
4.085499 0.0000000000 0.0000000000
2.0427495 3.5381459211359205 0.0000000000
0.0000000000 0.0000000000 40.0000000000
ATOMIC_POSITIONS (crystal)
In 0.3333263268 0.3333296582 0.3219938051
In 0.6666658723 0.6666698966 0.4272754855
In 0.3333356888 0.3333320384 0.5674363654
In 0.0000045743 0.0000004570 0.6728520187
Se -0.0000069198 -0.0000034614 0.2909006171
Se 0.3333302669 0.3333357327 0.3854509284
Se -0.0000006411 0.0000028903 0.4604813408
Se 0.6666690540 0.6666654851 0.5365419061
Se 0.3333380834 0.3333335986 0.6309004416
Se 0.6666710277 0.6666670377 0.7061670915
Thank you in advance for your time and assistance.
Best regards,
Aolei Wang
Research Scholar
Department of Physics & Astronomy
California State University, Northridge
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