[QE-users] 回复: SCF calculation with SOC fails to converge
amrendrak at rrcat.gov.in
amrendrak at rrcat.gov.in
Wed Dec 3 14:42:22 CET 2025
Dear Aolei Wang,
You are right, I missed you are struggling in scf convergence. I could
see energies are fluctuating, and mixing is small so convergence will
be slow. you can try, 1) increasing SCF steps 2) changing
diagonalization to cg
Read charge density from previous run each time, it will reduce time !!
amrendra
On 2025-12-03 18:45, Wang, Aolei wrote:
> 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 [3]
>
> 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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