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

Wed Dec 3 14:15:02 CET 2025

Dear Amrendra,

Thank you for your suggestion.
I noticed that in the input description, etot_conv_thr is defined as the convergence threshold on total energy (in a.u.) for ionic minimization, while conv_thr is the threshold for self-consistency. That’s why I kept etot_conv_thr at 1e-7 and only relaxed conv_thr to 1e-5. I’m not completely sure whether adjusting etot_conv_thr will help in this case, but I will definitely try it based on your advice. Thank you again for the helpful input.

Best regards,
Aolei Wang

发件人: amrendrak at rrcat.gov.in <amrendrak at rrcat.gov.in>
发送时间: 2025年12月3日 4:52
收件人: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
抄送: Wang, Aolei <aolei.wang at csun.edu>
主题: Re: [QE-users] SCF calculation with SOC fails to converge

Dear Aolei,

I could see  etot_conv_thr = 1e-7 , this is too strict criteria for total energy convergence, you can check with lower values etot_conv_thr = 1e-4 or etot_conv_thr = 1e-5. I could see in output file that

The initial density is read from file :
     ./soc/in2se3.save/charge-density<https://urldefense.proofpoint.com/v2/url?u=http-3A__in2se3.save_charge-2Ddensity&d=DwQFaQ&c=Oo8bPJf7k7r_cPTz1JF7vEiFxvFRfQtp-j14fFwh71U&r=p-nIVA-tkOjVaqOc1CB8H3Kr5bKrUyrtnE-cInjgh88&m=pXErcofaRuUu1dY8Kq_jvz3oCsBLGCts-N-jCDWsZOFiSYYNpIKo0gkwN0zt5jAD&s=I1vSz8GDkM1QG0Yb2jaZa1KjSKZslj77z_Ca2cSJmWg&e=>

so charge density is read from the file only and that is okay.

with regards

amrendra

On 2025-12-03 17:48, 猛猛 wrote:
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 ----
From
Wang, Aolei via users<users at lists.quantum-espresso.org><mailto:users at lists.quantum-espresso.org>
Date
12/3/2025 19:55
To
users at lists.quantum-espresso.org<users at lists.quantum-espresso.org><mailto: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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