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----- Forwarded message ----- From: "Monika Srivastava"
<monikasrivastav...@yahoo.co.in> To: "Quantum ESPRESSO Users Forum"
<users@lists.quantum-espresso.org> Cc: Sent: Tue, 9 Sept 2025 at 12:30 pm
Subject: Vc-relax file is keep on running 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_SPECIESMn 54.93805 mn_pbe_v1.5.uspp.F.UPFO 15.99940
O.pbe-n-kjpaw_psl.0.1.UPFLa 138.90550
La.paw.z_11.atompaw.wentzcovitch.v1.2.upfSr 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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