[QE-users] SCF calculation with SOC fails to converge
amrendrak at rrcat.gov.in
amrendrak at rrcat.gov.in
Wed Dec 3 13:51:36 CET 2025
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
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>
>
> Date
> 12/3/2025 19:55
>
> To
> users 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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