[QE-users] Persistent 'ortho went bananas' Error in cp.x Run - Quantum Espresso
Vinay Maithani
vinaymaithani21 at kgpian.iitkgp.ac.in
Sat Aug 12 09:59:46 CEST 2023
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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