[QE-users] 回复: SCF calculation with SOC fails to converge
Wang, Aolei
aolei.wang at csun.edu
Thu Dec 4 12:39:57 CET 2025
Dear Giovanni,
Thank you for your invaluable suggestions and for taking the time to look into my case. I increased electron_maxstep to 200 and also tried changing the diagonalization to 'cg'. Unfortunately, the calculation still failed to converge and returned the Error in routine electrons (1): charge is wrong.
The breakthrough came from testing a suggestion regarding parallelization parameters. My original command was: mpirun -np 400 pw.x -nk 10 -nb 1 -nd 36. After removing the
-nt flag (disabling parallelization over the 3D wavefunction FFT), the calculation converged successfully in just 11 steps to a threshold of 1e-8.
While the issue is resolved, I am still curious about the root cause. If anyone has more insight or documentation on why this happens, I would be very grateful to learn.
Thank you all once again for your generous guidance. This was a great learning experience.
Best regards,
Aolei Wang
发件人: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
发送时间: 2025年12月3日 6:01
收件人: Wang, Aolei <aolei.wang at csun.edu>; Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
主题: Re: [QE-users] SCF calculation with SOC fails to converge
Hi,
after checking your output, it seems that at the point where your run stopped there is no clear indication of a specific error.
This is indeed a difficult case. SOC calculations often require more effort to converge. (try: grep estimated soc.out, the error is decreasing).
I would first try increasing electrons_maxstep to 200. With some luck, the run might converge within the next 30–40 steps. If it still fails to converge, please let me know.
Before restarting the calculation, I would also suggest the following changes to the input:
* as noted in soc.out, your pseudopotentials are norm-conserving, so you should use the default
ecutrho = 4 * ecutwfc = 280 Ry.
Using 400 Ry only makes the run heavier without improving accuracy.
* I would avoid specifying nbnd in an SCF run. With occupations='smearing', pw.x already increases the number of occupied bands by ~20%.
In your case, you have 88 electrons, which (with SOC included) corresponds to 88 occupied bands. Setting nbnd = 160, which is nearly double, again makes the calculation unnecessarily heavier without any benefit.
Giovanni
--
Prof. Giovanni Cantele
Dipartimento di Fisica "Ettore Pancini"
Universita' degli Studi di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at unina.it<mailto:giovanni.cantele at unina.it>
Phone: +39 081 676910
Web page: https://sites.google.com/view/giovanni-cantele/home<https://urldefense.proofpoint.com/v2/url?u=https-3A__sites.google.com_view_giovanni-2Dcantele_home&d=DwMFaQ&c=Oo8bPJf7k7r_cPTz1JF7vEiFxvFRfQtp-j14fFwh71U&r=p-nIVA-tkOjVaqOc1CB8H3Kr5bKrUyrtnE-cInjgh88&m=T1jf1uAuZV916Vt2zkZJV5hKZLqNoE5l5-x47KZ_syUIER94xY4JDxP8twPcj1R2&s=GB3llBaQEreG-DeP0zOXe9tPsDZAlVaC1mVaqPfI8ao&e=>
Il giorno mer 3 dic 2025 alle ore 12:53 Wang, Aolei via users <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>> ha scritto:
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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