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

[Wang, Aolei]

Dear Ireneusz,

Thank you for your suggestion. I noticed that the total energy oscillates within a small range toward the end of the iterations, so I’m not entirely sure if increasing the steps will fully resolve the convergence issue. Nevertheless, I will give it a try.

Thank you again for your help.

Best regards,
Aolei Wang

发件人: Ireneusz Buganski <Ireneusz.Buganski at fis.agh.edu.pl>
发送时间: 2025年12月3日 4:08
收件人: Wang, Aolei <aolei.wang at csun.edu>; users at lists.quantum-espresso.org
主题: Re: [EXT] [QE-users] SCF calculation with SOC fails to converge

Dear Aolei,

The default value of iteration steps is 100, therefore after reaching it, the program summarizes calculations even though the convergence threshold is not reached. You must increase the value of maxsteps to let's say 200. The convergence is just very slow but you should reach it.

Best,
Ireneusz Buganski



>>> "Wang, Aolei via users" <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>> 03.12.25 12:55 >>>
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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