[QE-users] Persistent 'ortho went bananas' Error in cp.x Run - Quantum Espresso
Vinay Maithani
vinaymaithani21 at kgpian.iitkgp.ac.in
Tue Aug 15 10:21:33 CEST 2023
I'm still getting "ortho went bananas" in CPMD after reducing the time step
for electronic minimization and BOMD to dt= 1 a.u. and increasing the
number of steps for electronic minimization, BOMD, and the first few steps
of CPMD with gram-schmidt orthogonalization.
On Sat, Aug 12, 2023 at 1:29 PM Vinay Maithani <
vinaymaithani21 at kgpian.iitkgp.ac.in> wrote:
> Dear Quantum Espresso Community,
>
> I am encountering the following error while running cp.x:
>
> Error in routine ortho (1):
>
> ortho went bananas
>
> I have searched the forum for similar queries and have taken the following
> steps, as suggested:
>
> Performed 5 steps of electronic minimization (CG) while keeping the ions
> fixed.
>
> Executed 100 steps of electronic minimization (CG) with ion propagation
> using the Verlet method, then implemented 20 steps of Gram-Schmidt
> orthogonalization, as recommended in the forum, but the error persists.
>
> Below is the input file:
>
> The input file is as follows:
>
> —----------------------------------------------
> &control
>
> calculation = 'vc-cp',
>
> verbosity = 'medium'
>
> restart_mode = 'reset_counters',
>
> prefix = 't-LGPS'
>
> ndr = 99
>
> ndw = 100
>
> nstep = 1000000,
>
> iprint = 20,
>
> isave = 200,
>
> dt = 4.0,
>
> tprnfor=.true.
>
> tstress=.true.
>
> outdir = './out/'
>
> pseudo_dir = './pseudo/'
>
> max_seconds = 258900
>
> /
>
> &SYSTEM
>
> ibrav=0,
>
> nat=50,
>
> ntyp=4,
>
> ecutwfc =50
>
> ecutrho = 400
>
> nr1b = 24
>
> nr2b = 24
>
> nr3b = 24
>
> /
>
> &ELECTRONS
>
> electron_dynamics='verlet',
>
> emass=500
>
> emass_cutoff=50.
>
> orthogonalization = 'ortho'
>
> ortho_max=2000,
>
> /
>
> &IONS
>
> ion_dynamics='verlet',
>
> ion_temperature='nose',
>
> tempw=800,
>
> fnosep=17,
>
> nhptyp=1,
>
> /
>
> &CELL
>
> cell_dynamics = 'pr',
>
> ! cell_velocities='zero'
>
> /
>
> ATOMIC_SPECIES
>
> Li 6.941 li_pbe_v1.4.uspp.F.UPF
>
> Ge 72.61 Ge.pbe-dn-rrkjus_psl.1.0.0.UPF
>
> P 30.974 P.pbe-n-rrkjus_psl.1.0.0.UPF
>
> S 32.065 s_pbe_v1.4.uspp.F.UPF
>
> ATOMIC_POSITIONS bohr
>
> Li 20.6629841613 3.6851727031 -1.4992719072
>
> Li 25.6294468474 0.2068198972 2.4876796336
>
> Li -3.9090962454 13.6808669618 -24.2540631665
>
> Li 4.5033364786 11.9182959466 2.4393287544
>
> Li -9.1511415045 9.8587153964 -3.8555206903
>
> Li -4.4780641345 22.3350628366 -30.6024513796
>
> Li -12.4540717638 5.2233400246 4.2552322764
>
> Li 25.4498872639 25.1835852679 -15.5440428254
>
> Li 3.3163878083 -5.0262598542 9.5898555111
>
> Li 20.1254012244 10.5740998890 19.5990634787
>
> Li -5.4424610019 -5.1478405229 14.0528365521
>
> Li 6.8803269372 -2.5794607860 39.2906659538
>
> Li 0.7147809433 25.7239506287 -23.6869863403
>
> Li 19.7180469419 3.7197648208 -8.2190064894
>
> Li 45.6219764294 18.0306173746 28.2250517537
>
> Li 13.6031521229 12.0396893060 7.9220733544
>
> Li 14.5058639932 13.6933560308 20.6809186836
>
> Li 20.3496541866 34.9410938425 11.5657750888
>
> Li 16.5279296506 -8.8628640659 12.2217862146
>
> Li 11.8672535947 2.4851365590 9.9396249056
>
> Ge 16.1371368108 6.9288616042 6.6781474971
>
> Ge 7.8035558984 15.6544271616 21.6722839202
>
> P 16.3339143747 15.1044255833 14.7138000566
>
> P 8.0213042647 6.4290406401 26.3639616857
>
> P -0.5991364109 7.3229346755 18.8489705091
>
> P 7.7323253688 -1.2361594807 8.5672437428
>
> S 16.3120544549 2.2180594880 12.0649654776
>
> S -1.4503715965 12.3998758392 11.8736673024
>
> S 4.7167533484 6.4662566526 24.4710057998
>
> S 11.0776880727 6.4835209698 23.8342358828
>
> S 9.0212688766 11.0076693616 3.4492280363
>
> S 8.8049554436 4.7629716243 4.1857924804
>
> S 2.6367097762 14.3368290410 16.7778035429
>
> S 13.1100193775 15.2708284806 17.0409136554
>
> S -0.3921790825 3.5738540883 4.1840426523
>
> S -0.2221711550 10.8649945673 3.8569769202
>
> S 2.5783704276 7.2499226893 16.6352393049
>
> S 13.0780378397 6.7988008862 16.6857923376
>
> S 7.9121081766 11.7660392188 11.4031251271
>
> S 7.8720022954 1.9589139085 10.9153629326
>
> S 4.7117014004 14.9061616708 24.3548944516
>
> S 11.5143148960 15.1459828838 24.2743849430
>
> S 16.2499569792 9.8501961145 21.7253180487
>
> S -0.4982582334 3.9415685832 20.6992026710
>
> S 12.8202097553 7.3014355645 9.1046230488
>
> S 2.7794610588 7.0541679169 8.6433688610
>
> S 7.1138180117 2.3867072141 17.9269693005
>
> S 7.8055865293 12.2832638986 19.3816966388
>
> S 10.8921901977 -0.9102668321 6.7064455191
>
> S 4.7101396537 -1.0886944972 6.6661992774
>
> ATOMIC_VELOCITIES a.u
>
> Li 0.0000698309 0.0000792631 -0.0003422900
>
> Li -0.0002063461 0.0002114736 -0.0006618074
>
> Li -0.0004227262 0.0003002353 0.0000751444
>
> Li 0.0003488565 0.0008321303 0.0001435217
>
> Li 0.0003602942 0.0005845402 0.0000245611
>
> Li 0.0000679025 0.0002907511 -0.0000592297
>
> Li -0.0000054707 -0.0005644007 0.0004418596
>
> Li 0.0001381509 0.0003085050 -0.0001486948
>
> Li -0.0001115975 -0.0006806114 0.0003692647
>
> Li 0.0003861581 -0.0000473216 0.0002284754
>
> Li 0.0001766578 0.0000787968 0.0003755182
>
> Li 0.0000457926 0.0005283205 -0.0002147597
>
> Li 0.0004277986 0.0000033406 0.0000836259
>
> Li -0.0001909116 -0.0001752812 0.0001223873
>
> Li -0.0005954392 0.0001163063 0.0001445777
>
> Li -0.0001002524 -0.0001657781 -0.0001721950
>
> Li 0.0003533042 -0.0003317028 -0.0002822654
>
> Li -0.0005815526 0.0005096475 0.0000063128
>
> Li -0.0004181287 -0.0009642189 0.0000545215
>
> Li -0.0000669454 -0.0003812628 -0.0001496380
>
> Ge -0.0002113678 -0.0001900795 0.0000796607
>
> Ge -0.0000584066 0.0000228964 -0.0001564164
>
> P 0.0000611260 -0.0000179508 -0.0001641624
>
> P 0.0002426006 0.0002113397 -0.0003106450
>
> P 0.0000916826 0.0000618899 -0.0002103715
>
> P 0.0001123490 -0.0001378150 0.0001608901
>
> S -0.0003405009 0.0000476936 -0.0000496800
>
> S -0.0000593682 0.0000726991 -0.0002546998
>
> S 0.0001560902 0.0000014352 0.0004052510
>
> S -0.0000361195 -0.0001854454 -0.0000066095
>
> S -0.0000331004 -0.0001157779 0.0004227270
>
> S 0.0000088210 0.0000217627 0.0001022064
>
> S 0.0000501518 0.0002602549 0.0005269034
>
> S -0.0001424763 -0.0002216536 0.0001586439
>
> S 0.0001385147 -0.0002075947 0.0000704887
>
> S -0.0002897404 -0.0002562835 -0.0000966572
>
> S 0.0000955363 0.0001673003 -0.0001418044
>
> S 0.0000955656 0.0000522339 -0.0001149029
>
> S 0.0001013266 -0.0000168155 0.0002149322
>
> S 0.0000610624 -0.0000802707 -0.0000975871
>
> S 0.0001427463 0.0001632752 -0.0001368503
>
> S -0.0001313912 0.0001249096 0.0000464596
>
> S 0.0000434355 0.0000705594 -0.0001038769
>
> S -0.0000446181 0.0001304546 -0.0001555198
>
> S 0.0000469432 0.0001766856 -0.0000547940
>
> S 0.0001760532 0.0003620971 -0.0000238287
>
> S 0.0002165401 -0.0002389935 0.0002004522
>
> S -0.0000667306 0.0001027468 0.0001472328
>
> S -0.0000422543 -0.0001012208 -0.0002995210
>
> S 0.0000441956 -0.0001802586 -0.0000871235
>
> CELL_PARAMETERS bohr
>
> 16.7541810900 -0.2420691300 0.3210000600
>
> 0.0257510700 16.4106167400 0.8503890500
>
> -0.3762922200 -1.3259097400 24.7335052800
>
> K_POINTS gamma
>
> —---------------------------------
>
> I would appreciate any help or guidance from the community in resolving
> this issue. Thank you for your support.
>
> Best regards,
>
> Vinay
>
>
>
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