[Q-e-developers] BUG report for neb.x
Maxim Skripnik
maxim.skripnik at uni-konstanz.de
Tue Feb 20 11:07:02 CET 2018
Dear developers,
it seems that with qe 6.2 there is a new bug in neb.x.
The calculation crashes after the first NEB iteration, because neb.wfc*
cannot be found.
The wave function files do exist in outdir/prefix_*, but they are empty.
However, there is also a single file called wfc1.dat in each
outdir/prefix_*/neb.save (see file_list.txt). This is not the case with
QE 6.1.
I've attached the input and output files. I can reproduce this on two
different clusters with intel and gnu compilers. This error doesn't
occur with QE 6.1.
If there is a quick fix I'd be glad to hear from you.
Best regards
Maxim Skripnik
University of Konstanz
AG Pauly
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BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
string_method = 'neb'
nstep_path = 300
ds = 1.0
opt_scheme = "broyden"
first_last_opt = .false.
num_of_images = 15
k_max = 0.3
k_min = 0.1
CI_scheme = "manual"
path_thr = 0.01
/
CLIMBING_IMAGES
5, 11
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = "neb"
pseudo_dir = '/lustre/lxfs/work/ws/kn_pop210255-h2pc-0/pp'
outdir = './tmp'
etot_conv_thr = 1.0D-5
forc_conv_thr = 1.0D-5
tefield = .true.
dipfield = .true.
/
&SYSTEM
ibrav = 0
nat = 58, ntyp = 3
nosym = .true.
ecutwfc = 40.0, ecutrho = 400.0
vdw_corr = 'dft-d'
edir = 3
emaxpos = 0.0
eopreg = 0.01
eamp = 0.00777876217148751
/
&ELECTRONS
conv_thr = 1.D-8
/
&IONS
/
ATOMIC_SPECIES
H 1.00 H.pbe-rrkjus.UPF
C 12.00 C.pbe-rrkjus.UPF
N 14.00 N.pbe-rrkjus.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { angstrom }
H 9.288727370 10.719262599 10.001383290
H 10.711475050 9.281754619 10.001383364
N 8.618790060 8.624760648 9.998539582
N 11.381054690 11.376379803 9.998539506
N 11.432222471 8.559557479 9.999318021
N 8.567760349 11.441260408 9.999318253
C 11.182189585 12.729062143 10.000966677
C 8.817818787 7.272224534 10.000967248
C 11.160817054 7.208610384 10.001059791
C 8.838906317 12.792357089 10.001059315
N 10.017231488 13.381210521 9.998178370
N 9.982568292 6.619905199 9.998178369
C 12.732403922 11.169530301 10.000967748
C 7.267353375 8.831056390 10.000968059
C 12.784299523 8.825394350 10.001060269
C 7.215784444 11.174993836 10.001059996
N 6.621625664 9.999475140 9.998178747
N 13.378221834 10.001035694 9.998178476
C 12.461202086 13.440793497 9.999898812
C 7.539294696 6.560196055 9.999899136
C 13.451662050 12.444233942 9.999898809
C 7.552913524 13.461667723 9.999807825
C 6.548364047 7.556186886 9.999898869
C 12.446377902 6.538772125 9.999807801
C 6.551131184 12.463332226 9.999807270
C 13.448576213 7.536665933 9.999807381
H 7.978430137 4.443897279 10.000936822
C 7.204717342 5.209672400 9.999284561
C 12.797192369 14.791113734 9.999284209
H 12.024565607 15.557990384 10.000937049
H 12.004094946 4.422822556 10.000942098
C 12.781591265 5.184338794 9.999300155
C 7.216732626 14.815878633 9.999300042
H 7.993765818 15.577901601 10.000942228
C 14.804050203 12.771782891 9.999284371
C 5.196180327 7.227731808 9.999284379
C 5.197964813 12.803887176 9.999300306
C 14.801469192 7.194994365 9.999300208
H 15.566036467 11.994429604 10.000936716
H 4.433372230 12.029434541 10.000941893
H 4.433537848 8.004532226 10.000936958
H 15.566747202 7.968707344 10.000941956
C 14.132474698 4.849385143 10.000000000 1 1 0
C 5.865531295 15.149796841 10.000000000 1 1 0
C 5.847956487 4.877525706 10.000000000 1 1 0
C 14.154262859 15.122269221 10.000000000 1 1 0
C 4.868363205 14.155976470 9.999051689
C 15.130149708 5.842627714 9.999051720
C 15.143621526 14.126664616 9.998979025
C 4.857845641 5.872480561 9.998978939
H 14.427198021 3.800945106 10.000989274
H 5.570025724 16.197981872 10.000989168
H 5.549565116 3.829863154 10.000983533
H 14.453738066 16.169634483 10.000983542
H 3.820922729 14.454728633 10.000989522
H 16.177357141 5.543180786 10.000989481
H 3.808759345 5.579015449 10.000983537
H 16.193008068 14.419129390 10.000983585
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS { angstrom }
H 9.0269600178 10.4294180958 9.9898570177
H 10.973383478 10.4293813298 9.9897226487
N 8.5222829838 8.6981980054 9.9285383533
N 11.523505495 11.3165542988 9.9786496694
N 11.4776202213 8.6983805316 9.9284906389
N 8.4767396837 11.3164785916 9.978713685
C 11.1860201775 12.6564559399 9.9800679024
C 8.8147604674 7.3664633639 9.9301770412
C 11.185094363 7.3666306453 9.9301375342
C 8.8141978341 12.6564061627 9.9801062552
N 10.0000954676 13.2307043504 9.9735900441
N 9.9999634009 6.7676155238 9.918063681
C 12.8923499303 11.135205499 9.9617614214
C 7.1608127535 8.8214116426 9.9381494032
C 12.8391266313 8.8215310377 9.9381050703
C 7.1078808588 11.1350975333 9.9617963809
N 6.4805649078 9.970251931 9.937210756
N 13.5195238142 9.9702852291 9.9371894211
C 12.4367440226 13.3872820999 9.9706344967
C 7.5719913892 6.5787827654 9.9410206985
C 13.4930700293 12.447098314 9.9637176981
C 7.5634666638 13.3871942473 9.9706632273
C 6.5187293422 7.5084359557 9.9452416419
C 12.4278233075 6.5789591075 9.9409678645
C 6.5071765349 12.4469834091 9.9637389512
C 13.4811209759 7.5085421348 9.9451936818
H 8.1472633569 4.4996038496 10.0006883773
C 7.3235194613 5.2118671736 9.97228133
C 12.6970324169 14.7582903094 9.9896918314
H 11.8765533582 15.4736614736 10.0223816373
H 11.8523277273 4.4998847687 10.0006456217
C 12.6761659049 5.2120363112 9.972246605
C 7.3031351783 14.7581912037 9.9897072542
H 8.1235930795 15.4735888447 10.0224046578
C 14.8259741977 12.860757446 9.9846878599
C 5.1908003956 7.0991460713 9.9828958019
C 5.1742597772 12.8605693198 9.984709417
C 14.809016281 7.0991769841 9.9828566686
H 15.6305874599 12.1275085092 10.0141952681
H 4.3697108028 12.1272521203 10.01422123
H 4.3831058128 7.8293556785 10.0182951825
H 15.6167431131 7.8293443585 10.0182446815
C 14.0102855033 4.795176344 10
C 5.973491859 15.1655191575 10
C 5.9893613256 4.7950913788 10
C 14.026657783 15.1656867154 10
C 4.921339187 14.227942088 10.0020757061
C 15.0611936048 5.7248064838 10.007132652
C 15.0788437172 14.2281474033 10.002061713
C 4.9385146602 5.7247898021 10.007134584
H 14.2420376316 3.7312926463 10.0508191608
H 5.7364778426 16.2283435894 10.0427475309
H 5.757525549 3.7312144756 10.0507453082
H 14.2636254284 16.2285260817 10.0427870095
H 3.8928739206 14.5853124098 10.0472563304
H 16.0890804402 5.3662808271 10.0617953311
H 3.9105991738 5.3663269414 10.0617585099
H 16.107299299 14.5855614929 10.0472374199
LAST_IMAGE
ATOMIC_POSITIONS { angstrom }
H 9.288524950 9.281754619 10.001383364
H 10.711272630 10.719262599 10.001383290
N 8.567777529 8.559557479 9.999318021
N 11.432239651 11.441260408 9.999318253
N 11.381209940 8.624760648 9.998539582
N 8.618945310 11.376379803 9.998539506
C 11.161093683 12.792357089 10.001059315
C 8.839182946 7.208610384 10.001059791
C 11.182181213 7.272224534 10.000967248
C 8.817810415 12.729062143 10.000966677
N 9.982768512 13.381210521 9.998178370
N 10.017431708 6.619905199 9.998178369
C 12.784215556 11.174993836 10.001059996
C 7.215700477 8.825394350 10.001060269
C 12.732646625 8.831056390 10.000968059
C 7.267596078 11.169530301 10.000967748
N 6.621778166 10.001035694 9.998178476
N 13.378374336 9.999475140 9.998178747
C 12.447086476 13.461667723 9.999807825
C 7.553622098 6.538772125 9.999807801
C 13.448868816 12.463332226 9.999807270
C 7.538797914 13.440793497 9.999898812
C 6.551423787 7.536665933 9.999807381
C 12.460705304 6.560196055 9.999899136
C 6.548337950 12.444233942 9.999898809
C 13.451635953 7.556186886 9.999898869
H 7.995905054 4.422822556 10.000942098
C 7.218408735 5.184338794 9.999300155
C 12.783267374 14.815878633 9.999300042
H 12.006234182 15.577901601 10.000942228
H 12.021569863 4.443897279 10.000936822
C 12.795282658 5.209672400 9.999284561
C 7.202807631 14.791113734 9.999284209
H 7.975434393 15.557990384 10.000937049
C 14.802035187 12.803887176 9.999300306
C 5.198530808 7.194994365 9.999300208
C 5.195949797 12.771782891 9.999284371
C 14.803819673 7.227731808 9.999284379
H 15.566627770 12.029434541 10.000941893
H 4.433963533 11.994429604 10.000936716
H 4.433252798 7.968707344 10.000941956
H 15.566462152 8.004532226 10.000936958
C 14.152043513 4.877525706 10.000000000 1 1 0
C 5.845737141 15.122269221 10.000000000 1 1 0
C 5.867525302 4.849385143 10.000000000 1 1 0
C 14.134468705 15.149796841 10.000000000 1 1 0
C 4.856378474 14.126664616 9.998979025
C 15.142154359 5.872480561 9.998978939
C 15.131636795 14.155976470 9.999051689
C 4.869850292 5.842627714 9.999051720
H 14.450434884 3.829863154 10.000983533
H 5.546261934 16.169634483 10.000983542
H 5.572801979 3.800945106 10.000989274
H 14.429974276 16.197981872 10.000989168
H 3.806991932 14.419129390 10.000983585
H 16.191240655 5.579015449 10.000983537
H 3.822642859 5.543180786 10.000989481
H 16.179077271 14.454728633 10.000989522
END_POSITIONS
K_POINTS { gamma }
CELL_PARAMETERS { angstrom }
20 0 0
0 20 0
0 0 20
END_ENGINE_INPUT
END
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.
./pw_1.in
./neb.path
./neb.in
./job
./joblog
./joblog/${MOAB_JOBID}_${MOAB_JOBNAME}.o_feedback
./joblog/2141579_neb_0_3_reca_6.2.o
./joblog/2141579_neb_0_3_reca_6.2.e
./neb.int
./pw_3.in
./neb.log
./CRASH
./tmp
./tmp/neb_10
./tmp/neb_10/neb.xml
./tmp/neb_10/neb.wfc9
./tmp/neb_10/neb.wfc16
./tmp/neb_10/neb.wfc6
./tmp/neb_10/neb.wfc12
./tmp/neb_10/neb.wfc10
./tmp/neb_10/neb.wfc13
./tmp/neb_10/neb.wfc1
./tmp/neb_10/neb.save
./tmp/neb_10/neb.save/data-file-schema.xml
./tmp/neb_10/neb.save/charge-density.dat
./tmp/neb_10/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_10/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_10/neb.save/wfc1.dat
./tmp/neb_10/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_10/neb.wfc14
./tmp/neb_10/neb.wfc4
./tmp/neb_10/neb.wfc11
./tmp/neb_10/neb.wfc5
./tmp/neb_10/neb.wfc8
./tmp/neb_10/neb.wfc2
./tmp/neb_10/neb.update
./tmp/neb_10/PW.out
./tmp/neb_10/neb.wfc15
./tmp/neb_10/neb.wfc3
./tmp/neb_10/neb.wfc7
./tmp/neb_2
./tmp/neb_2/neb.xml
./tmp/neb_2/neb.wfc9
./tmp/neb_2/neb.wfc16
./tmp/neb_2/neb.wfc6
./tmp/neb_2/neb.wfc12
./tmp/neb_2/neb.wfc10
./tmp/neb_2/neb.wfc13
./tmp/neb_2/neb.wfc1
./tmp/neb_2/neb.save
./tmp/neb_2/neb.save/data-file-schema.xml
./tmp/neb_2/neb.save/charge-density.dat
./tmp/neb_2/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_2/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_2/neb.save/wfc1.dat
./tmp/neb_2/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_2/neb.wfc14
./tmp/neb_2/neb.wfc4
./tmp/neb_2/neb.wfc11
./tmp/neb_2/neb.wfc5
./tmp/neb_2/neb.wfc8
./tmp/neb_2/neb.wfc2
./tmp/neb_2/neb.update
./tmp/neb_2/PW.out
./tmp/neb_2/neb.wfc15
./tmp/neb_2/neb.wfc3
./tmp/neb_2/neb.wfc7
./tmp/neb_6
./tmp/neb_6/neb.xml
./tmp/neb_6/neb.wfc9
./tmp/neb_6/neb.wfc16
./tmp/neb_6/neb.wfc6
./tmp/neb_6/neb.wfc12
./tmp/neb_6/neb.wfc10
./tmp/neb_6/neb.wfc13
./tmp/neb_6/neb.wfc1
./tmp/neb_6/neb.save
./tmp/neb_6/neb.save/data-file-schema.xml
./tmp/neb_6/neb.save/charge-density.dat
./tmp/neb_6/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_6/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_6/neb.save/wfc1.dat
./tmp/neb_6/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_6/neb.wfc14
./tmp/neb_6/neb.wfc4
./tmp/neb_6/neb.wfc11
./tmp/neb_6/neb.wfc5
./tmp/neb_6/neb.wfc8
./tmp/neb_6/neb.wfc2
./tmp/neb_6/neb.update
./tmp/neb_6/PW.out
./tmp/neb_6/neb.wfc15
./tmp/neb_6/neb.wfc3
./tmp/neb_6/neb.wfc7
./tmp/neb_4
./tmp/neb_4/neb.xml
./tmp/neb_4/neb.wfc9
./tmp/neb_4/neb.wfc16
./tmp/neb_4/neb.wfc6
./tmp/neb_4/neb.wfc12
./tmp/neb_4/neb.wfc10
./tmp/neb_4/neb.wfc13
./tmp/neb_4/neb.wfc1
./tmp/neb_4/neb.save
./tmp/neb_4/neb.save/data-file-schema.xml
./tmp/neb_4/neb.save/charge-density.dat
./tmp/neb_4/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_4/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_4/neb.save/wfc1.dat
./tmp/neb_4/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_4/neb.wfc14
./tmp/neb_4/neb.wfc4
./tmp/neb_4/neb.wfc11
./tmp/neb_4/neb.wfc5
./tmp/neb_4/neb.wfc8
./tmp/neb_4/neb.wfc2
./tmp/neb_4/neb.update
./tmp/neb_4/PW.out
./tmp/neb_4/neb.wfc15
./tmp/neb_4/neb.wfc3
./tmp/neb_4/neb.wfc7
./tmp/neb.path1
./tmp/neb.broyden
./tmp/neb_15
./tmp/neb_15/neb.xml
./tmp/neb_15/neb.wfc9
./tmp/neb_15/neb.wfc16
./tmp/neb_15/neb.wfc6
./tmp/neb_15/neb.wfc12
./tmp/neb_15/neb.wfc10
./tmp/neb_15/neb.wfc13
./tmp/neb_15/neb.wfc1
./tmp/neb_15/neb.save
./tmp/neb_15/neb.save/data-file-schema.xml
./tmp/neb_15/neb.save/charge-density.dat
./tmp/neb_15/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_15/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_15/neb.save/wfc1.dat
./tmp/neb_15/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_15/neb.wfc14
./tmp/neb_15/neb.wfc4
./tmp/neb_15/neb.wfc11
./tmp/neb_15/neb.wfc5
./tmp/neb_15/neb.wfc8
./tmp/neb_15/neb.wfc2
./tmp/neb_15/neb.update
./tmp/neb_15/PW.out
./tmp/neb_15/neb.wfc15
./tmp/neb_15/neb.wfc3
./tmp/neb_15/neb.wfc7
./tmp/neb_5
./tmp/neb_5/neb.xml
./tmp/neb_5/neb.wfc9
./tmp/neb_5/neb.wfc16
./tmp/neb_5/neb.wfc6
./tmp/neb_5/neb.wfc12
./tmp/neb_5/neb.wfc10
./tmp/neb_5/neb.wfc13
./tmp/neb_5/neb.wfc1
./tmp/neb_5/neb.save
./tmp/neb_5/neb.save/data-file-schema.xml
./tmp/neb_5/neb.save/charge-density.dat
./tmp/neb_5/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_5/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_5/neb.save/wfc1.dat
./tmp/neb_5/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_5/neb.wfc14
./tmp/neb_5/neb.wfc4
./tmp/neb_5/neb.wfc11
./tmp/neb_5/neb.wfc5
./tmp/neb_5/neb.wfc8
./tmp/neb_5/neb.wfc2
./tmp/neb_5/neb.update
./tmp/neb_5/PW.out
./tmp/neb_5/neb.wfc15
./tmp/neb_5/neb.wfc3
./tmp/neb_5/neb.wfc7
./tmp/neb_7
./tmp/neb_7/neb.xml
./tmp/neb_7/neb.wfc9
./tmp/neb_7/neb.wfc16
./tmp/neb_7/neb.wfc6
./tmp/neb_7/neb.wfc12
./tmp/neb_7/neb.wfc10
./tmp/neb_7/neb.wfc13
./tmp/neb_7/neb.wfc1
./tmp/neb_7/neb.save
./tmp/neb_7/neb.save/data-file-schema.xml
./tmp/neb_7/neb.save/charge-density.dat
./tmp/neb_7/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_7/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_7/neb.save/wfc1.dat
./tmp/neb_7/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_7/neb.wfc14
./tmp/neb_7/neb.wfc4
./tmp/neb_7/neb.wfc11
./tmp/neb_7/neb.wfc5
./tmp/neb_7/neb.wfc8
./tmp/neb_7/neb.wfc2
./tmp/neb_7/neb.update
./tmp/neb_7/PW.out
./tmp/neb_7/neb.wfc15
./tmp/neb_7/neb.wfc3
./tmp/neb_7/neb.wfc7
./tmp/neb_1
./tmp/neb_1/neb.xml
./tmp/neb_1/neb.wfc9
./tmp/neb_1/neb.wfc16
./tmp/neb_1/neb.wfc6
./tmp/neb_1/neb.wfc12
./tmp/neb_1/neb.wfc10
./tmp/neb_1/neb.wfc13
./tmp/neb_1/neb.wfc1
./tmp/neb_1/neb.save
./tmp/neb_1/neb.save/data-file-schema.xml
./tmp/neb_1/neb.save/charge-density.dat
./tmp/neb_1/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_1/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_1/neb.save/wfc1.dat
./tmp/neb_1/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_1/neb.wfc14
./tmp/neb_1/neb.wfc4
./tmp/neb_1/neb.wfc11
./tmp/neb_1/neb.wfc5
./tmp/neb_1/neb.wfc8
./tmp/neb_1/neb.wfc2
./tmp/neb_1/neb.update
./tmp/neb_1/PW.out
./tmp/neb_1/neb.wfc15
./tmp/neb_1/neb.wfc3
./tmp/neb_1/neb.wfc7
./tmp/neb_14
./tmp/neb_14/neb.xml
./tmp/neb_14/neb.wfc9
./tmp/neb_14/neb.wfc16
./tmp/neb_14/neb.wfc6
./tmp/neb_14/neb.wfc12
./tmp/neb_14/neb.wfc10
./tmp/neb_14/neb.wfc13
./tmp/neb_14/neb.wfc1
./tmp/neb_14/neb.save
./tmp/neb_14/neb.save/data-file-schema.xml
./tmp/neb_14/neb.save/charge-density.dat
./tmp/neb_14/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_14/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_14/neb.save/wfc1.dat
./tmp/neb_14/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_14/neb.wfc14
./tmp/neb_14/neb.wfc4
./tmp/neb_14/neb.wfc11
./tmp/neb_14/neb.wfc5
./tmp/neb_14/neb.wfc8
./tmp/neb_14/neb.wfc2
./tmp/neb_14/neb.update
./tmp/neb_14/PW.out
./tmp/neb_14/neb.wfc15
./tmp/neb_14/neb.wfc3
./tmp/neb_14/neb.wfc7
./tmp/neb_3
./tmp/neb_3/neb.xml
./tmp/neb_3/neb.wfc9
./tmp/neb_3/neb.wfc16
./tmp/neb_3/neb.wfc6
./tmp/neb_3/neb.wfc12
./tmp/neb_3/neb.wfc10
./tmp/neb_3/neb.wfc13
./tmp/neb_3/neb.wfc1
./tmp/neb_3/neb.save
./tmp/neb_3/neb.save/data-file-schema.xml
./tmp/neb_3/neb.save/charge-density.dat
./tmp/neb_3/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_3/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_3/neb.save/wfc1.dat
./tmp/neb_3/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_3/neb.wfc14
./tmp/neb_3/neb.wfc4
./tmp/neb_3/neb.wfc11
./tmp/neb_3/neb.wfc5
./tmp/neb_3/neb.wfc8
./tmp/neb_3/neb.wfc2
./tmp/neb_3/neb.update
./tmp/neb_3/PW.out
./tmp/neb_3/neb.wfc15
./tmp/neb_3/neb.wfc3
./tmp/neb_3/neb.wfc7
./tmp/neb_9
./tmp/neb_9/neb.xml
./tmp/neb_9/neb.wfc9
./tmp/neb_9/neb.wfc16
./tmp/neb_9/neb.wfc6
./tmp/neb_9/neb.wfc12
./tmp/neb_9/neb.wfc10
./tmp/neb_9/neb.wfc13
./tmp/neb_9/neb.wfc1
./tmp/neb_9/neb.save
./tmp/neb_9/neb.save/data-file-schema.xml
./tmp/neb_9/neb.save/charge-density.dat
./tmp/neb_9/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_9/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_9/neb.save/wfc1.dat
./tmp/neb_9/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_9/neb.wfc14
./tmp/neb_9/neb.wfc4
./tmp/neb_9/neb.wfc11
./tmp/neb_9/neb.wfc5
./tmp/neb_9/neb.wfc8
./tmp/neb_9/neb.wfc2
./tmp/neb_9/neb.update
./tmp/neb_9/PW.out
./tmp/neb_9/neb.wfc15
./tmp/neb_9/neb.wfc3
./tmp/neb_9/neb.wfc7
./tmp/neb_12
./tmp/neb_12/neb.xml
./tmp/neb_12/neb.wfc9
./tmp/neb_12/neb.wfc16
./tmp/neb_12/neb.wfc6
./tmp/neb_12/neb.wfc12
./tmp/neb_12/neb.wfc10
./tmp/neb_12/neb.wfc13
./tmp/neb_12/neb.wfc1
./tmp/neb_12/neb.save
./tmp/neb_12/neb.save/data-file-schema.xml
./tmp/neb_12/neb.save/charge-density.dat
./tmp/neb_12/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_12/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_12/neb.save/wfc1.dat
./tmp/neb_12/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_12/neb.wfc14
./tmp/neb_12/neb.wfc4
./tmp/neb_12/neb.wfc11
./tmp/neb_12/neb.wfc5
./tmp/neb_12/neb.wfc8
./tmp/neb_12/neb.wfc2
./tmp/neb_12/neb.update
./tmp/neb_12/PW.out
./tmp/neb_12/neb.wfc15
./tmp/neb_12/neb.wfc3
./tmp/neb_12/neb.wfc7
./tmp/neb_11
./tmp/neb_11/neb.xml
./tmp/neb_11/neb.wfc9
./tmp/neb_11/neb.wfc16
./tmp/neb_11/neb.wfc6
./tmp/neb_11/neb.wfc12
./tmp/neb_11/neb.wfc10
./tmp/neb_11/neb.wfc13
./tmp/neb_11/neb.wfc1
./tmp/neb_11/neb.save
./tmp/neb_11/neb.save/data-file-schema.xml
./tmp/neb_11/neb.save/charge-density.dat
./tmp/neb_11/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_11/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_11/neb.save/wfc1.dat
./tmp/neb_11/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_11/neb.wfc14
./tmp/neb_11/neb.wfc4
./tmp/neb_11/neb.wfc11
./tmp/neb_11/neb.wfc5
./tmp/neb_11/neb.wfc8
./tmp/neb_11/neb.wfc2
./tmp/neb_11/neb.update
./tmp/neb_11/PW.out
./tmp/neb_11/neb.wfc15
./tmp/neb_11/neb.wfc3
./tmp/neb_11/neb.wfc7
./tmp/neb.path0
./tmp/neb_13
./tmp/neb_13/neb.xml
./tmp/neb_13/neb.wfc9
./tmp/neb_13/neb.wfc16
./tmp/neb_13/neb.wfc6
./tmp/neb_13/neb.wfc12
./tmp/neb_13/neb.wfc10
./tmp/neb_13/neb.wfc13
./tmp/neb_13/neb.wfc1
./tmp/neb_13/neb.save
./tmp/neb_13/neb.save/data-file-schema.xml
./tmp/neb_13/neb.save/charge-density.dat
./tmp/neb_13/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_13/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_13/neb.save/wfc1.dat
./tmp/neb_13/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_13/neb.wfc14
./tmp/neb_13/neb.wfc4
./tmp/neb_13/neb.wfc11
./tmp/neb_13/neb.wfc5
./tmp/neb_13/neb.wfc8
./tmp/neb_13/neb.wfc2
./tmp/neb_13/neb.update
./tmp/neb_13/PW.out
./tmp/neb_13/neb.wfc15
./tmp/neb_13/neb.wfc3
./tmp/neb_13/neb.wfc7
./tmp/neb_8
./tmp/neb_8/neb.xml
./tmp/neb_8/neb.wfc9
./tmp/neb_8/neb.wfc16
./tmp/neb_8/neb.wfc6
./tmp/neb_8/neb.wfc12
./tmp/neb_8/neb.wfc10
./tmp/neb_8/neb.wfc13
./tmp/neb_8/neb.wfc1
./tmp/neb_8/neb.save
./tmp/neb_8/neb.save/data-file-schema.xml
./tmp/neb_8/neb.save/charge-density.dat
./tmp/neb_8/neb.save/H.pbe-rrkjus.UPF
./tmp/neb_8/neb.save/C.pbe-rrkjus.UPF
./tmp/neb_8/neb.save/wfc1.dat
./tmp/neb_8/neb.save/N.pbe-rrkjus.UPF
./tmp/neb_8/neb.wfc14
./tmp/neb_8/neb.wfc4
./tmp/neb_8/neb.wfc11
./tmp/neb_8/neb.wfc5
./tmp/neb_8/neb.wfc8
./tmp/neb_8/neb.wfc2
./tmp/neb_8/neb.update
./tmp/neb_8/PW.out
./tmp/neb_8/neb.wfc15
./tmp/neb_8/neb.wfc3
./tmp/neb_8/neb.wfc7
./neb.crd
./file_list.txt
./pw_2.in
./neb.xyz
./neb.axsf
./neb.dat
CRASH
job
joblog
joblog/${MOAB_JOBID}_${MOAB_JOBNAME}.o_feedback
joblog/2141579_neb_0_3_reca_6.2.o
joblog/2141579_neb_0_3_reca_6.2.e
neb.axsf
neb.crd
neb.dat
neb.in
neb.int
neb.log
neb.path
neb.xyz
pw_1.in
pw_2.in
pw_3.in
tmp
tmp/neb_10
tmp/neb_10/neb.xml
tmp/neb_10/neb.wfc9
tmp/neb_10/neb.wfc16
tmp/neb_10/neb.wfc6
tmp/neb_10/neb.wfc12
tmp/neb_10/neb.wfc10
tmp/neb_10/neb.wfc13
tmp/neb_10/neb.wfc1
tmp/neb_10/neb.save
tmp/neb_10/neb.save/data-file-schema.xml
tmp/neb_10/neb.save/charge-density.dat
tmp/neb_10/neb.save/H.pbe-rrkjus.UPF
tmp/neb_10/neb.save/C.pbe-rrkjus.UPF
tmp/neb_10/neb.save/wfc1.dat
tmp/neb_10/neb.save/N.pbe-rrkjus.UPF
tmp/neb_10/neb.wfc14
tmp/neb_10/neb.wfc4
tmp/neb_10/neb.wfc11
tmp/neb_10/neb.wfc5
tmp/neb_10/neb.wfc8
tmp/neb_10/neb.wfc2
tmp/neb_10/neb.update
tmp/neb_10/PW.out
tmp/neb_10/neb.wfc15
tmp/neb_10/neb.wfc3
tmp/neb_10/neb.wfc7
tmp/neb_2
tmp/neb_2/neb.xml
tmp/neb_2/neb.wfc9
tmp/neb_2/neb.wfc16
tmp/neb_2/neb.wfc6
tmp/neb_2/neb.wfc12
tmp/neb_2/neb.wfc10
tmp/neb_2/neb.wfc13
tmp/neb_2/neb.wfc1
tmp/neb_2/neb.save
tmp/neb_2/neb.save/data-file-schema.xml
tmp/neb_2/neb.save/charge-density.dat
tmp/neb_2/neb.save/H.pbe-rrkjus.UPF
tmp/neb_2/neb.save/C.pbe-rrkjus.UPF
tmp/neb_2/neb.save/wfc1.dat
tmp/neb_2/neb.save/N.pbe-rrkjus.UPF
tmp/neb_2/neb.wfc14
tmp/neb_2/neb.wfc4
tmp/neb_2/neb.wfc11
tmp/neb_2/neb.wfc5
tmp/neb_2/neb.wfc8
tmp/neb_2/neb.wfc2
tmp/neb_2/neb.update
tmp/neb_2/PW.out
tmp/neb_2/neb.wfc15
tmp/neb_2/neb.wfc3
tmp/neb_2/neb.wfc7
tmp/neb_6
tmp/neb_6/neb.xml
tmp/neb_6/neb.wfc9
tmp/neb_6/neb.wfc16
tmp/neb_6/neb.wfc6
tmp/neb_6/neb.wfc12
tmp/neb_6/neb.wfc10
tmp/neb_6/neb.wfc13
tmp/neb_6/neb.wfc1
tmp/neb_6/neb.save
tmp/neb_6/neb.save/data-file-schema.xml
tmp/neb_6/neb.save/charge-density.dat
tmp/neb_6/neb.save/H.pbe-rrkjus.UPF
tmp/neb_6/neb.save/C.pbe-rrkjus.UPF
tmp/neb_6/neb.save/wfc1.dat
tmp/neb_6/neb.save/N.pbe-rrkjus.UPF
tmp/neb_6/neb.wfc14
tmp/neb_6/neb.wfc4
tmp/neb_6/neb.wfc11
tmp/neb_6/neb.wfc5
tmp/neb_6/neb.wfc8
tmp/neb_6/neb.wfc2
tmp/neb_6/neb.update
tmp/neb_6/PW.out
tmp/neb_6/neb.wfc15
tmp/neb_6/neb.wfc3
tmp/neb_6/neb.wfc7
tmp/neb_4
tmp/neb_4/neb.xml
tmp/neb_4/neb.wfc9
tmp/neb_4/neb.wfc16
tmp/neb_4/neb.wfc6
tmp/neb_4/neb.wfc12
tmp/neb_4/neb.wfc10
tmp/neb_4/neb.wfc13
tmp/neb_4/neb.wfc1
tmp/neb_4/neb.save
tmp/neb_4/neb.save/data-file-schema.xml
tmp/neb_4/neb.save/charge-density.dat
tmp/neb_4/neb.save/H.pbe-rrkjus.UPF
tmp/neb_4/neb.save/C.pbe-rrkjus.UPF
tmp/neb_4/neb.save/wfc1.dat
tmp/neb_4/neb.save/N.pbe-rrkjus.UPF
tmp/neb_4/neb.wfc14
tmp/neb_4/neb.wfc4
tmp/neb_4/neb.wfc11
tmp/neb_4/neb.wfc5
tmp/neb_4/neb.wfc8
tmp/neb_4/neb.wfc2
tmp/neb_4/neb.update
tmp/neb_4/PW.out
tmp/neb_4/neb.wfc15
tmp/neb_4/neb.wfc3
tmp/neb_4/neb.wfc7
tmp/neb.path1
tmp/neb.broyden
tmp/neb_15
tmp/neb_15/neb.xml
tmp/neb_15/neb.wfc9
tmp/neb_15/neb.wfc16
tmp/neb_15/neb.wfc6
tmp/neb_15/neb.wfc12
tmp/neb_15/neb.wfc10
tmp/neb_15/neb.wfc13
tmp/neb_15/neb.wfc1
tmp/neb_15/neb.save
tmp/neb_15/neb.save/data-file-schema.xml
tmp/neb_15/neb.save/charge-density.dat
tmp/neb_15/neb.save/H.pbe-rrkjus.UPF
tmp/neb_15/neb.save/C.pbe-rrkjus.UPF
tmp/neb_15/neb.save/wfc1.dat
tmp/neb_15/neb.save/N.pbe-rrkjus.UPF
tmp/neb_15/neb.wfc14
tmp/neb_15/neb.wfc4
tmp/neb_15/neb.wfc11
tmp/neb_15/neb.wfc5
tmp/neb_15/neb.wfc8
tmp/neb_15/neb.wfc2
tmp/neb_15/neb.update
tmp/neb_15/PW.out
tmp/neb_15/neb.wfc15
tmp/neb_15/neb.wfc3
tmp/neb_15/neb.wfc7
tmp/neb_5
tmp/neb_5/neb.xml
tmp/neb_5/neb.wfc9
tmp/neb_5/neb.wfc16
tmp/neb_5/neb.wfc6
tmp/neb_5/neb.wfc12
tmp/neb_5/neb.wfc10
tmp/neb_5/neb.wfc13
tmp/neb_5/neb.wfc1
tmp/neb_5/neb.save
tmp/neb_5/neb.save/data-file-schema.xml
tmp/neb_5/neb.save/charge-density.dat
tmp/neb_5/neb.save/H.pbe-rrkjus.UPF
tmp/neb_5/neb.save/C.pbe-rrkjus.UPF
tmp/neb_5/neb.save/wfc1.dat
tmp/neb_5/neb.save/N.pbe-rrkjus.UPF
tmp/neb_5/neb.wfc14
tmp/neb_5/neb.wfc4
tmp/neb_5/neb.wfc11
tmp/neb_5/neb.wfc5
tmp/neb_5/neb.wfc8
tmp/neb_5/neb.wfc2
tmp/neb_5/neb.update
tmp/neb_5/PW.out
tmp/neb_5/neb.wfc15
tmp/neb_5/neb.wfc3
tmp/neb_5/neb.wfc7
tmp/neb_7
tmp/neb_7/neb.xml
tmp/neb_7/neb.wfc9
tmp/neb_7/neb.wfc16
tmp/neb_7/neb.wfc6
tmp/neb_7/neb.wfc12
tmp/neb_7/neb.wfc10
tmp/neb_7/neb.wfc13
tmp/neb_7/neb.wfc1
tmp/neb_7/neb.save
tmp/neb_7/neb.save/data-file-schema.xml
tmp/neb_7/neb.save/charge-density.dat
tmp/neb_7/neb.save/H.pbe-rrkjus.UPF
tmp/neb_7/neb.save/C.pbe-rrkjus.UPF
tmp/neb_7/neb.save/wfc1.dat
tmp/neb_7/neb.save/N.pbe-rrkjus.UPF
tmp/neb_7/neb.wfc14
tmp/neb_7/neb.wfc4
tmp/neb_7/neb.wfc11
tmp/neb_7/neb.wfc5
tmp/neb_7/neb.wfc8
tmp/neb_7/neb.wfc2
tmp/neb_7/neb.update
tmp/neb_7/PW.out
tmp/neb_7/neb.wfc15
tmp/neb_7/neb.wfc3
tmp/neb_7/neb.wfc7
tmp/neb_1
tmp/neb_1/neb.xml
tmp/neb_1/neb.wfc9
tmp/neb_1/neb.wfc16
tmp/neb_1/neb.wfc6
tmp/neb_1/neb.wfc12
tmp/neb_1/neb.wfc10
tmp/neb_1/neb.wfc13
tmp/neb_1/neb.wfc1
tmp/neb_1/neb.save
tmp/neb_1/neb.save/data-file-schema.xml
tmp/neb_1/neb.save/charge-density.dat
tmp/neb_1/neb.save/H.pbe-rrkjus.UPF
tmp/neb_1/neb.save/C.pbe-rrkjus.UPF
tmp/neb_1/neb.save/wfc1.dat
tmp/neb_1/neb.save/N.pbe-rrkjus.UPF
tmp/neb_1/neb.wfc14
tmp/neb_1/neb.wfc4
tmp/neb_1/neb.wfc11
tmp/neb_1/neb.wfc5
tmp/neb_1/neb.wfc8
tmp/neb_1/neb.wfc2
tmp/neb_1/neb.update
tmp/neb_1/PW.out
tmp/neb_1/neb.wfc15
tmp/neb_1/neb.wfc3
tmp/neb_1/neb.wfc7
tmp/neb_14
tmp/neb_14/neb.xml
tmp/neb_14/neb.wfc9
tmp/neb_14/neb.wfc16
tmp/neb_14/neb.wfc6
tmp/neb_14/neb.wfc12
tmp/neb_14/neb.wfc10
tmp/neb_14/neb.wfc13
tmp/neb_14/neb.wfc1
tmp/neb_14/neb.save
tmp/neb_14/neb.save/data-file-schema.xml
tmp/neb_14/neb.save/charge-density.dat
tmp/neb_14/neb.save/H.pbe-rrkjus.UPF
tmp/neb_14/neb.save/C.pbe-rrkjus.UPF
tmp/neb_14/neb.save/wfc1.dat
tmp/neb_14/neb.save/N.pbe-rrkjus.UPF
tmp/neb_14/neb.wfc14
tmp/neb_14/neb.wfc4
tmp/neb_14/neb.wfc11
tmp/neb_14/neb.wfc5
tmp/neb_14/neb.wfc8
tmp/neb_14/neb.wfc2
tmp/neb_14/neb.update
tmp/neb_14/PW.out
tmp/neb_14/neb.wfc15
tmp/neb_14/neb.wfc3
tmp/neb_14/neb.wfc7
tmp/neb_3
tmp/neb_3/neb.xml
tmp/neb_3/neb.wfc9
tmp/neb_3/neb.wfc16
tmp/neb_3/neb.wfc6
tmp/neb_3/neb.wfc12
tmp/neb_3/neb.wfc10
tmp/neb_3/neb.wfc13
tmp/neb_3/neb.wfc1
tmp/neb_3/neb.save
tmp/neb_3/neb.save/data-file-schema.xml
tmp/neb_3/neb.save/charge-density.dat
tmp/neb_3/neb.save/H.pbe-rrkjus.UPF
tmp/neb_3/neb.save/C.pbe-rrkjus.UPF
tmp/neb_3/neb.save/wfc1.dat
tmp/neb_3/neb.save/N.pbe-rrkjus.UPF
tmp/neb_3/neb.wfc14
tmp/neb_3/neb.wfc4
tmp/neb_3/neb.wfc11
tmp/neb_3/neb.wfc5
tmp/neb_3/neb.wfc8
tmp/neb_3/neb.wfc2
tmp/neb_3/neb.update
tmp/neb_3/PW.out
tmp/neb_3/neb.wfc15
tmp/neb_3/neb.wfc3
tmp/neb_3/neb.wfc7
tmp/neb_9
tmp/neb_9/neb.xml
tmp/neb_9/neb.wfc9
tmp/neb_9/neb.wfc16
tmp/neb_9/neb.wfc6
tmp/neb_9/neb.wfc12
tmp/neb_9/neb.wfc10
tmp/neb_9/neb.wfc13
tmp/neb_9/neb.wfc1
tmp/neb_9/neb.save
tmp/neb_9/neb.save/data-file-schema.xml
tmp/neb_9/neb.save/charge-density.dat
tmp/neb_9/neb.save/H.pbe-rrkjus.UPF
tmp/neb_9/neb.save/C.pbe-rrkjus.UPF
tmp/neb_9/neb.save/wfc1.dat
tmp/neb_9/neb.save/N.pbe-rrkjus.UPF
tmp/neb_9/neb.wfc14
tmp/neb_9/neb.wfc4
tmp/neb_9/neb.wfc11
tmp/neb_9/neb.wfc5
tmp/neb_9/neb.wfc8
tmp/neb_9/neb.wfc2
tmp/neb_9/neb.update
tmp/neb_9/PW.out
tmp/neb_9/neb.wfc15
tmp/neb_9/neb.wfc3
tmp/neb_9/neb.wfc7
tmp/neb_12
tmp/neb_12/neb.xml
tmp/neb_12/neb.wfc9
tmp/neb_12/neb.wfc16
tmp/neb_12/neb.wfc6
tmp/neb_12/neb.wfc12
tmp/neb_12/neb.wfc10
tmp/neb_12/neb.wfc13
tmp/neb_12/neb.wfc1
tmp/neb_12/neb.save
tmp/neb_12/neb.save/data-file-schema.xml
tmp/neb_12/neb.save/charge-density.dat
tmp/neb_12/neb.save/H.pbe-rrkjus.UPF
tmp/neb_12/neb.save/C.pbe-rrkjus.UPF
tmp/neb_12/neb.save/wfc1.dat
tmp/neb_12/neb.save/N.pbe-rrkjus.UPF
tmp/neb_12/neb.wfc14
tmp/neb_12/neb.wfc4
tmp/neb_12/neb.wfc11
tmp/neb_12/neb.wfc5
tmp/neb_12/neb.wfc8
tmp/neb_12/neb.wfc2
tmp/neb_12/neb.update
tmp/neb_12/PW.out
tmp/neb_12/neb.wfc15
tmp/neb_12/neb.wfc3
tmp/neb_12/neb.wfc7
tmp/neb_11
tmp/neb_11/neb.xml
tmp/neb_11/neb.wfc9
tmp/neb_11/neb.wfc16
tmp/neb_11/neb.wfc6
tmp/neb_11/neb.wfc12
tmp/neb_11/neb.wfc10
tmp/neb_11/neb.wfc13
tmp/neb_11/neb.wfc1
tmp/neb_11/neb.save
tmp/neb_11/neb.save/data-file-schema.xml
tmp/neb_11/neb.save/charge-density.dat
tmp/neb_11/neb.save/H.pbe-rrkjus.UPF
tmp/neb_11/neb.save/C.pbe-rrkjus.UPF
tmp/neb_11/neb.save/wfc1.dat
tmp/neb_11/neb.save/N.pbe-rrkjus.UPF
tmp/neb_11/neb.wfc14
tmp/neb_11/neb.wfc4
tmp/neb_11/neb.wfc11
tmp/neb_11/neb.wfc5
tmp/neb_11/neb.wfc8
tmp/neb_11/neb.wfc2
tmp/neb_11/neb.update
tmp/neb_11/PW.out
tmp/neb_11/neb.wfc15
tmp/neb_11/neb.wfc3
tmp/neb_11/neb.wfc7
tmp/neb.path0
tmp/neb_13
tmp/neb_13/neb.xml
tmp/neb_13/neb.wfc9
tmp/neb_13/neb.wfc16
tmp/neb_13/neb.wfc6
tmp/neb_13/neb.wfc12
tmp/neb_13/neb.wfc10
tmp/neb_13/neb.wfc13
tmp/neb_13/neb.wfc1
tmp/neb_13/neb.save
tmp/neb_13/neb.save/data-file-schema.xml
tmp/neb_13/neb.save/charge-density.dat
tmp/neb_13/neb.save/H.pbe-rrkjus.UPF
tmp/neb_13/neb.save/C.pbe-rrkjus.UPF
tmp/neb_13/neb.save/wfc1.dat
tmp/neb_13/neb.save/N.pbe-rrkjus.UPF
tmp/neb_13/neb.wfc14
tmp/neb_13/neb.wfc4
tmp/neb_13/neb.wfc11
tmp/neb_13/neb.wfc5
tmp/neb_13/neb.wfc8
tmp/neb_13/neb.wfc2
tmp/neb_13/neb.update
tmp/neb_13/PW.out
tmp/neb_13/neb.wfc15
tmp/neb_13/neb.wfc3
tmp/neb_13/neb.wfc7
tmp/neb_8
tmp/neb_8/neb.xml
tmp/neb_8/neb.wfc9
tmp/neb_8/neb.wfc16
tmp/neb_8/neb.wfc6
tmp/neb_8/neb.wfc12
tmp/neb_8/neb.wfc10
tmp/neb_8/neb.wfc13
tmp/neb_8/neb.wfc1
tmp/neb_8/neb.save
tmp/neb_8/neb.save/data-file-schema.xml
tmp/neb_8/neb.save/charge-density.dat
tmp/neb_8/neb.save/H.pbe-rrkjus.UPF
tmp/neb_8/neb.save/C.pbe-rrkjus.UPF
tmp/neb_8/neb.save/wfc1.dat
tmp/neb_8/neb.save/N.pbe-rrkjus.UPF
tmp/neb_8/neb.wfc14
tmp/neb_8/neb.wfc4
tmp/neb_8/neb.wfc11
tmp/neb_8/neb.wfc5
tmp/neb_8/neb.wfc8
tmp/neb_8/neb.wfc2
tmp/neb_8/neb.update
tmp/neb_8/PW.out
tmp/neb_8/neb.wfc15
tmp/neb_8/neb.wfc3
tmp/neb_8/neb.wfc7
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