[QE-users] Fw: Vc-relax file is keep on running
Gulshan Kumar
kumargulshan at iitgn.ac.in
Wed Sep 10 14:11:55 CEST 2025
Hi
that’s expected behavior sometimes when you go from a small unit cell to a
large doped supercell. A few likely causes: the system size (nat = 120)
increases SCF / ionic work a lot, the very small smearing (degauss = 0.001)
and very tight conv_thr make each SCF converge slowly, and a full vc-relax
(cell + ions) on a large supercell is computationally heavy.
Hope it helps.
On Wed, 10 Sep, 2025, 5:33 pm Monika Srivastava via users, <
users at lists.quantum-espresso.org> wrote:
> Please find the attached file I am trying to vc-relax unit cell was
> optimized in 30hrs but after making supercell with strontium doping it is
> keep on going more than 120 hrs and still running without giving any error
>
> &CONTROL
> calculation = "vc-relax"
> max_seconds = 84600
> prefix ="lsmo"
> outdir ="./outdir_lsmo"
> restart_mode = "from_scratch"
> pseudo_dir =
> "/net/pr2/projects/plgrid/plggkowalskigroup/Sandra_work/LSMO/pseudo"
> etot_conv_thr = 1e-05
> forc_conv_thr = 1e-04
> disk_io = "high"
> /
>
> &SYSTEM
> ibrav = 0
> nat = 120
> ntyp = 4
> nspin = 2
> ecutwfc = 45
> ecutrho = 180
> occupations = "smearing"
> smearing = "gaussian"
> degauss = 0.001
> starting_magnetization(1) = 0.00000e+00
> starting_magnetization(2) = 2.00000e-01
> starting_magnetization(3) = 0.00000e-01
> /
>
> &ELECTRONS
> conv_thr = 1.00000e-8
> electron_maxstep = 500
> mixing_beta = 2.5000000e-01
> startingpot = "atomic"
> startingwfc = "atomic+random"
> diago_david_ndim = 4
> /
>
> &IONS
> ion_dynamics = "bfgs"
> /
>
> &CELL
> cell_dynamics = "bfgs"
> cell_dofree = "all"
> /
>
> ATOMIC_SPECIES
> Mn 54.93805 mn_pbe_v1.5.uspp.F.UPF
> O 15.99940 O.pbe-n-kjpaw_psl.0.1.UPF
> La 138.90550 La.paw.z_11.atompaw.wentzcovitch.v1.2.upf
> Sr 87.62 Sr_pbe_v1.uspp.F.UPF
>
> CELL_PARAMETERS (angstrom)
> 11.2969865799 0.0000000000 0.0000000000
> -5.6484932899 9.7834773644 0.0000000000
> 0.0000000000 0.0000000000 13.5085849762
>
> ATOMIC_POSITIONS (crystal)
> Mn 0.0000000000 0.0000000000 0.0000000000
> Mn 0.0000000000 0.5000000000 0.0000000000
> Mn 0.5000000000 0.0000000000 0.0000000000
> Mn 0.5000000000 0.5000000000 0.0000000000
> O 0.3333294689 0.8804080486 0.0833345577
> O 0.1195919811 0.4529214501 0.0833345577
> O 0.6195919514 0.4529214501 0.0833345577
> O 0.8333294392 0.8804080486 0.0833345577
> O 0.1195919439 0.9529213309 0.0833345577
> O 0.3333294690 0.3804080188 0.0833345577
> O 0.5470785498 0.6666705608 0.0833345577
> O 0.0470785908 0.6666705608 0.0833345577
> O 0.8333294391 0.3804080188 0.0833345577
> O 0.0470785759 0.1666705459 0.0833345577
> O 0.5470785499 0.1666705459 0.0833345577
> O 0.6195919514 0.9529213309 0.0833345577
> Sr 0.8333333731 0.6666666865 0.0833349600
> Sr 0.3333333432 0.1666666716 0.0833349600
> La 0.8333333731 0.1666666716 0.0833349600
> La 0.3333333432 0.6666666865 0.0833349600
> Mn 0.6666666865 0.3333333433 0.1666651666
> Mn 0.6666666865 0.8333333134 0.1666651666
> Mn 0.1666666418 0.8333333134 0.1666651666
> Mn 0.1666666716 0.3333333433 0.1666651666
> O 0.0000045120 0.2862591147 0.2499982566
> O 0.7862546444 0.9999954701 0.2499982566
> O 0.5000045299 0.2862591147 0.2499982566
> O 0.7137408852 0.7137453557 0.2499982566
> O 0.2137408704 0.7137453557 0.2499982566
> O 0.0000045332 0.7862591148 0.2499982566
> O 0.5000045300 0.7862591148 0.2499982566
> O 0.7862546444 0.4999954998 0.2499982566
> O 0.2137408704 0.2137453854 0.2499982566
> O 0.2862546146 0.4999954998 0.2499982566
> O 0.2862546146 0.9999954701 0.2499982566
> O 0.7137408853 0.2137453854 0.2499982566
> Sr 0.5000000000 0.5000000000 0.2500008941
> La 0.5000000000 0.0000000000 0.2500008941
> La 0.0000000000 0.0000000000 0.2500008941
> La 0.0000000000 0.5000000000 0.2500008941
> Mn 0.3333333432 0.1666666716 0.3333334625
> Mn 0.8333333731 0.1666666716 0.3333334625
> Mn 0.8333333731 0.6666666865 0.3333334625
> Mn 0.3333333432 0.6666666865 0.3333334625
> La 0.1666666716 0.3333333433 0.4166661203
> Sr 0.6666666865 0.8333333134 0.4166661203
> La 0.1666666418 0.8333333134 0.4166661203
> La 0.6666666865 0.3333333433 0.4166661203
> O 0.4529260695 0.6195876598 0.4166683852
> O 0.9529260397 0.6195876598 0.4166683852
> O 0.4529260695 0.1195876374 0.4166683852
> O 0.1666615754 0.5470739603 0.4166683852
> O 0.6666615605 0.5470739603 0.4166683852
> O 0.9529260397 0.1195876374 0.4166683852
> O 0.3804123402 0.8333383798 0.4166683852
> O 0.1666615605 0.0470739342 0.4166683852
> O 0.6666615605 0.0470739342 0.4166683852
> O 0.8804123402 0.8333383798 0.4166683852
> O 0.8804123402 0.3333384394 0.4166683852
> O 0.3804123700 0.3333384394 0.4166683852
> Mn 0.0000000000 0.5000000000 0.5000000000
> Mn 0.5000000000 0.5000000000 0.5000000000
> Mn 0.0000000000 0.0000000000 0.5000000000
> Mn 0.5000000000 0.0000000000 0.5000000000
> O 0.8333384394 0.9529260397 0.5833316446
> O 0.3333384394 0.9529260397 0.5833316446
> O 0.5470739603 0.8804123401 0.5833316446
> O 0.6195876598 0.6666615605 0.5833316446
> O 0.1195876300 0.6666615605 0.5833316446
> O 0.0470739007 0.8804123401 0.5833316446
> O 0.8333384395 0.4529260695 0.5833316446
> O 0.3333384395 0.4529260695 0.5833316446
> O 0.6195876598 0.1666615605 0.5833316446
> O 0.0470739268 0.3804123700 0.5833316446
> O 0.5470739604 0.3804123700 0.5833316446
> O 0.1195876300 0.1666615605 0.5833316446
> La 0.3333333432 0.1666666716 0.5833338499
> La 0.8333333731 0.1666666716 0.5833338499
> Sr 0.8333333731 0.6666666865 0.5833338499
> La 0.3333333432 0.6666666865 0.5833338499
> Mn 0.6666666865 0.3333333433 0.6666665674
> Mn 0.1666666418 0.8333333134 0.6666665674
> Mn 0.1666666716 0.3333333433 0.6666665674
> Mn 0.6666666865 0.8333333134 0.6666665674
> La 0.5000000000 0.0000000000 0.7499991060
> La 0.0000000000 0.5000000000 0.7499991060
> Sr 0.5000000000 0.5000000000 0.7499991060
> La 0.0000000000 0.0000000000 0.7499991060
> O 0.2137453854 0.0000045078 0.7500017285
> O 0.2862591148 0.7862546444 0.7500017285
> O 0.7862591148 0.7862546444 0.7500017285
> O 0.7137454152 0.0000045078 0.7500017285
> O 0.7862591147 0.2862546146 0.7500017285
> O 0.9999954701 0.7137408853 0.7500017285
> O 0.2862591147 0.2862546146 0.7500017285
> O 0.9999954701 0.2137408853 0.7500017285
> O 0.4999954701 0.2137408853 0.7500017285
> O 0.4999954700 0.7137408853 0.7500017285
> O 0.7137454152 0.5000045300 0.7500017285
> O 0.2137454003 0.5000045300 0.7500017285
> Mn 0.3333333432 0.6666666865 0.8333347440
> Mn 0.8333333731 0.6666666865 0.8333347440
> Mn 0.3333333432 0.1666666716 0.8333347440
> Mn 0.8333333731 0.1666666716 0.8333347440
> La 0.1666666716 0.3333333433 0.9166650772
> La 0.6666666865 0.3333333433 0.9166650772
> Sr 0.6666666865 0.8333333134 0.9166650772
> La 0.1666666418 0.8333333134 0.9166650772
> O 0.1666705460 0.1195919737 0.9166654348
> O 0.6666705609 0.1195919737 0.9166654348
> O 0.8804080486 0.5470785498 0.9166654348
> O 0.1666705459 0.6195919513 0.9166654348
> O 0.9529213905 0.8333294391 0.9166654348
> O 0.4529214203 0.3333294690 0.9166654348
> O 0.9529213906 0.3333294690 0.9166654348
> O 0.4529214203 0.8333294391 0.9166654348
> O 0.3804080188 0.0470785759 0.9166654348
> O 0.8804080486 0.0470785759 0.9166654348
> O 0.3804080189 0.5470785498 0.9166654348
> O 0.6666705608 0.6195919513 0.9166654348
>
> K_POINTS {automatic}
> 2 2 1 0 0 0
>
> HUBBARD (ortho-atomic)
> U Mn-3d 4.0
>
>
>
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