[Pw_forum] error in routine cdiaghg
Amitha
amitharani at nal.res.in
Thu Jan 7 04:33:51 CET 2016
Hi
You have about 5 reasons why you get this error in the QE user manual.
For me generally it is space problems. Once I delete some tmp files, it
works.
http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node20.html
(5.0.0.7)
---
best wishes
amitha
Dr.B.E.Amitha rani
Principal Scientist
SED,NAL, Bangalore
9481025441
080-25086473
On 07.01.2016 02:59, Sun Tao wrote:
> Hello evreryone:
>
> I am trying to simulate the system of graphene nanoribbon on top of
> silicon substrate. The scf run is OK. However when I turned to nscf
> run the simulation stops with the following error.
> Starting wfc are 1240 randomized atomic wfcs
>
> Band Structure Calculation
> CG style diagonalization
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine cdiaghg (899):
> eigenvectors failed to converge
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
> I am attaching my input file and pseudopotentials below. Thanks very
> much ~
>
> &control
> calculation = 'nscf'
> restart_mode = 'from_scratch'
> prefix = 'GNR_Si_withH'
> etot_conv_thr = 1.0D-5
> forc_conv_thr = 3.0D-4
> pseudo_dir = './'
> outdir = './'
> /
> &system
> ibrav=8
> celldm(1)=57.47919507
> celldm(2)=0.564551885
> celldm(3)=1.15
> nat=388
> ntyp=3
> nbnd=900
> ecutwfc=60.0
> occupations = 'smearing'
> degauss=0.0044099
> /
> &electrons
> conv_thr = 1e-12,
> diagonalization = "cg",
> mixing_mode = "plain",
> mixing_beta=0.3,
> /
> ATOMIC_SPECIES
> C 12.0107 C.pbe-hgh.UPF
> H 1.0079 H.pbe-hgh.UPF
> Si 28.0855 Si.pbe-hgh.UPF
> ATOMIC_POSITIONS {angstrom}
> H 0.00000000 0.93859478
> 3.94120000
> H 0.00000000 4.36757916
> 3.94120000
> H 0.00000000 7.79410786
> 3.94120000
> H 0.00000000 11.22309225
> 3.94120000
> H 0.00000000 14.65207663
> 3.94120000
> H 3.83959000 0.93859478
> 3.94120000
> H 3.83959000 4.36757916
> 3.94120000
> H 3.83959000 7.79410786
> 3.94120000
> H 3.83959000 11.22309225
> 3.94120000
> H 3.83959000 14.65207663
> 3.94120000
> H 7.60417000 0.93859478
> 3.94120000
> H 7.60417000 4.36757916
> 3.94120000
> H 7.60417000 7.79410786
> 3.94120000
> H 7.60417000 11.22309225
> 3.94120000
> H 7.60417000 14.65207663
> 3.94120000
> H 11.44376000 0.93859478
> 3.94120000
> H 11.44376000 4.36757916
> 3.94120000
> H 11.44376000 7.79410786
> 3.94120000
> H 11.44376000 11.22309225
> 3.94120000
> H 11.44376000 14.65207663
> 3.94120000
> H 15.20834000 0.93859478
> 3.94120000
> H 15.20834000 4.36757916
> 3.94120000
> H 15.20834000 7.79410786
> 3.94120000
> H 15.20834000 11.22309225
> 3.94120000
> H 15.20834000 14.65207663
> 3.94120000
> H 19.04793000 0.93859478
> 3.94120000
> H 19.04793000 4.36757916
> 3.94120000
> H 19.04793000 7.79410786
> 3.94120000
> H 19.04793000 11.22309225
> 3.94120000
> H 19.04793000 14.65207663
> 3.94120000
> H 22.81251000 0.93859478
> 3.94120000
> H 22.81251000 4.36757916
> 3.94120000
> H 22.81251000 7.79410786
> 3.94120000
> H 22.81251000 11.22309225
> 3.94120000
> H 22.81251000 14.65207663
> 3.94120000
> H 26.65210000 0.93859478
> 3.94120000
> H 26.65210000 4.36757916
> 3.94120000
> H 26.65210000 7.79410786
> 3.94120000
> H 26.65210000 11.22309225
> 3.94120000
> H 26.65210000 14.65207663
> 3.94120000
> Si 0.00000000 0.93859478
> 5.42120000
> Si 0.00000000 4.36757916
> 5.42120000
> Si 0.00000000 7.79410786
> 5.42120000
> Si 0.00000000 11.22309225
> 5.42120000
> Si 0.00000000 14.65207663
> 5.42120000
> Si 3.83959000 0.93859478
> 5.42120000
> Si 3.83959000 4.36757916
> 5.42120000
> Si 3.83959000 7.79410786
> 5.42120000
> Si 3.83959000 11.22309225
> 5.42120000
> Si 3.83959000 14.65207663
> 5.42120000
> Si 7.60417000 0.93859478
> 5.42120000
> Si 7.60417000 4.36757916
> 5.42120000
> Si 7.60417000 7.79410786
> 5.42120000
> Si 7.60417000 11.22309225
> 5.42120000
> Si 7.60417000 14.65207663
> 5.42120000
> Si 11.44376000 0.93859478
> 5.42120000
> Si 11.44376000 4.36757916
> 5.42120000
> Si 11.44376000 7.79410786
> 5.42120000
> Si 11.44376000 11.22309225
> 5.42120000
> Si 11.44376000 14.65207663
> 5.42120000
> Si 15.20834000 0.93859478
> 5.42120000
> Si 15.20834000 4.36757916
> 5.42120000
> Si 15.20834000 7.79410786
> 5.42120000
> Si 15.20834000 11.22309225
> 5.42120000
> Si 15.20834000 14.65207663
> 5.42120000
> Si 19.04793000 0.93859478
> 5.42120000
> Si 19.04793000 4.36757916
> 5.42120000
> Si 19.04793000 7.79410786
> 5.42120000
> Si 19.04793000 11.22309225
> 5.42120000
> Si 19.04793000 14.65207663
> 5.42120000
> Si 22.81251000 0.93859478
> 5.42120000
> Si 22.81251000 4.36757916
> 5.42120000
> Si 22.81251000 7.79410786
> 5.42120000
> Si 22.81251000 11.22309225
> 5.42120000
> Si 22.81251000 14.65207663
> 5.42120000
> Si 26.65210000 0.93859478
> 5.42120000
> Si 26.65210000 4.36757916
> 5.42120000
> Si 26.65210000 7.79410786
> 5.42120000
> Si 26.65210000 11.22309225
> 5.42120000
> Si 26.65210000 14.65207663
> 5.42120000
> Si 1.91979000 0.93859478
> 6.77870000
> Si 1.91979000 4.36757916
> 6.77870000
> Si 1.91979000 7.79410786
> 6.77870000
> Si 1.91979000 11.22309225
> 6.77870000
> Si 1.91979000 14.65207663
> 6.77870000
> Si 5.75938000 0.93859478
> 6.77870000
> Si 5.75938000 4.36757916
> 6.77870000
> Si 5.75938000 7.79410786
> 6.77870000
> Si 5.75938000 11.22309225
> 6.77870000
> Si 5.75938000 14.65207663
> 6.77870000
> Si 9.52396000 0.93859478
> 6.77870000
> Si 9.52396000 4.36757916
> 6.77870000
> Si 9.52396000 7.79410786
> 6.77870000
> Si 9.52396000 11.22309225
> 6.77870000
> Si 9.52396000 14.65207663
> 6.77870000
> Si 13.36355000 0.93859478
> 6.77870000
> Si 13.36355000 4.36757916
> 6.77870000
> Si 13.36355000 7.79410786
> 6.77870000
> Si 13.36355000 11.22309225
> 6.77870000
> Si 13.36355000 14.65207663
> 6.77870000
> Si 17.12813000 0.93859478
> 6.77870000
> Si 17.12813000 4.36757916
> 6.77870000
> Si 17.12813000 7.79410786
> 6.77870000
> Si 17.12813000 11.22309225
> 6.77870000
> Si 17.12813000 14.65207663
> 6.77870000
> Si 20.96772000 0.93859478
> 6.77870000
> Si 20.96772000 4.36757916
> 6.77870000
> Si 20.96772000 7.79410786
> 6.77870000
> Si 20.96772000 11.22309225
> 6.77870000
> Si 20.96772000 14.65207663
> 6.77870000
> Si 24.73230000 0.93859478
> 6.77870000
> Si 24.73230000 4.36757916
> 6.77870000
> Si 24.73230000 7.79410786
> 6.77870000
> Si 24.73230000 11.22309225
> 6.77870000
> Si 24.73230000 14.65207663
> 6.77870000
> Si 28.57189000 0.93859478
> 6.77870000
> Si 28.57189000 4.36757916
> 6.77870000
> Si 28.57189000 7.79410786
> 6.77870000
> Si 28.57189000 11.22309225
> 6.77870000
> Si 28.57189000 14.65207663
> 6.77870000
> Si 1.94182928 2.65286269
> 8.26391754
> Si 1.91372759 6.08206787
> 8.25682477
> Si 1.94281847 9.51100966
> 8.26705276
> Si 1.91218298 12.93547891
> 8.25616138
> Si 1.88808020 16.38313781
> 8.23074235
> Si 5.73526192 2.65213567
> 8.35786404
> Si 5.75022387 6.08245288
> 8.36666191
> Si 5.72550323 9.50689808
> 8.36708125
> Si 5.73744351 12.93708752
> 8.35907724
> Si 5.74427070 16.38293573
> 8.33123667
> Si 9.55372897 2.65178233
> 8.23607181
> Si 9.52682090 6.08448598
> 8.25710342
> Si 9.52592189 9.50518418
> 8.24325426
> Si 9.51758079 12.93976125
> 8.24750196
> Si 9.52892317 16.38085726
> 8.22397663
> Si 13.36243289 2.65151167
> 8.35937307
> Si 13.34434780 6.08115631
> 8.35948258
> Si 13.34029605 9.50911262
> 8.35292726
> Si 13.34043162 12.93962771
> 8.36193735
> Si 13.34878438 16.38219829
> 8.33780410
> Si 17.13786900 2.64756684
> 8.25373228
> Si 17.15576077 6.08246893
> 8.24004967
> Si 17.13182474 9.50961692
> 8.23385772
> Si 17.12961774 12.94182411
> 8.25360479
> Si 17.16180794 16.38589860
> 8.23781642
> Si 20.95917241 2.64768760
> 8.36518707
> Si 20.97170359 6.08120186
> 8.36314871
> Si 20.96582801 9.51023943
> 8.35778905
> Si 20.94788467 12.94094189
> 8.36946587
> Si 20.95066227 16.38213477
> 8.35875069
> Si 24.75320243 2.65224786
> 8.26143177
> Si 24.74796590 6.08056277
> 8.26307585
> Si 24.75861908 9.50817924
> 8.25725039
> Si 24.74236042 12.93999843
> 8.26064207
> Si 24.73285452 16.38079835
> 8.24878797
> Si 28.56654308 2.65037385
> 8.37277837
> Si 28.55380415 6.07898516
> 8.37331742
> Si 28.56911875 9.50911828
> 8.37124301
> Si 28.55500935 12.94091581
> 8.37286642
> Si 28.54403937 16.38101690
> 8.35643879
> Si 0.10442608 2.64618973
> 9.68904482
> Si 0.08547705 6.07775317
> 9.69202491
> Si 0.10384910 9.51575904
> 9.68892826
> Si 0.08572591 12.94960516
> 9.69426601
> Si 0.07167045 16.38743669
> 9.68080692
> Si 3.78976070 2.64853478
> 9.67860548
> Si 3.77495772 6.08782432
> 9.63970317
> Si 3.78060315 9.51855122
> 9.69818702
> Si 3.77183519 12.93585376
> 9.63997592
> Si 3.76609853 16.39305495
> 9.57792078
> Si 7.70703583 2.64596001
> 9.61858001
> Si 7.69673072 6.08224874
> 9.68889552
> Si 7.68748474 9.49759149
> 9.65095381
> Si 7.68347666 12.95456194
> 9.66725868
> Si 7.69171802 16.38711296
> 9.63142629
> Si 11.39676298 2.64658667
> 9.63355780
> Si 11.38146957 6.08186079
> 9.65224414
> Si 11.37574299 9.51710933
> 9.63273265
> Si 11.36836146 12.95399877
> 9.63759316
> Si 11.37984353 16.38001040
> 9.61040094
> Si 15.30549802 2.65310984
> 9.67787993
> Si 15.31282632 6.08260381
> 9.63330497
> Si 15.29654559 9.51256007
> 9.63851243
> Si 15.28991997 12.94364631
> 9.66991112
> Si 15.30764845 16.39633154
> 9.62479829
> Si 18.99056611 2.63922935
> 9.64795888
> Si 19.00416399 6.09071494
> 9.63382734
> Si 18.98597764 9.51869377
> 9.60892682
> Si 18.97753965 12.95486970
> 9.65677676
> Si 18.99333216 16.39026535
> 9.67050413
> Si 22.91048544 2.64149333
> 9.67758410
> Si 22.91330073 6.07475536
> 9.68952722
> Si 22.91590903 9.50790072
> 9.67003189
> Si 22.90180195 12.94633676
> 9.68011194
> Si 22.89757252 16.38052344
> 9.67990329
> Si 26.60212836 2.64456159
> 9.67245266
> Si 26.59308590 6.07568882
> 9.67589679
> Si 26.60571061 9.51003384
> 9.66866563
> Si 26.59113880 12.95102372
> 9.66991600
> Si 26.58242848 16.38032026
> 9.65748123
> Si 0.76657064 0.92151739
> 11.05641438
> Si 0.75803288 4.36346907
> 11.06873566
> Si 0.74495208 7.79462715
> 11.06971658
> Si 0.74791538 11.23521829
> 11.07386661
> Si 0.76545563 14.67676061
> 11.04851768
> Si 3.15359750 0.89606165
> 11.01865077
> Si 3.14600879 4.38161391
> 11.04087756
> Si 3.13323222 7.78083774
> 11.05782310
> Si 3.13799290 11.25217040
> 11.07125395
> Si 3.15063760 14.68848045
> 10.97551147
> Si 8.34928878 0.93367594
> 11.00118934
> Si 8.36124239 4.33624734
> 11.01792683
> Si 8.36120151 7.80637539
> 11.05976779
> Si 8.33595921 11.21905530
> 11.01680070
> Si 8.33433266 14.68611170
> 11.02727523
> Si 10.74117724 0.91934247
> 10.99660355
> Si 10.75439004 4.35266967
> 11.02599615
> Si 10.74891705 7.80875381
> 11.03303155
> Si 10.72880799 11.23249515
> 11.01297880
> Si 10.72742867 14.68051914
> 11.00881304
> Si 15.93802445 0.91900722
> 11.04399134
> Si 15.97317749 4.38509380
> 11.02419364
> Si 15.96005119 7.79867768
> 11.01091929
> Si 15.94157746 11.21437925
> 11.03219684
> Si 15.92971639 14.68702282
> 11.01780019
> Si 18.32695447 0.93797926
> 11.05205389
> Si 18.36278219 4.37233919
> 11.00846076
> Si 18.35025314 7.81386124
> 11.00433684
> Si 18.33528088 11.21521344
> 11.00892345
> Si 18.32258622 14.67054781
> 11.04341547
> Si 23.55921230 0.92453813
> 11.05812386
> Si 23.55912390 4.35223685
> 11.06505295
> Si 23.56106122 7.79906379
> 11.06116880
> Si 23.56966731 11.22469638
> 11.04562801
> Si 23.54843917 14.66291970
> 11.06267311
> Si 25.94711122 0.92343542
> 11.04996715
> Si 25.94794268 4.35700440
> 11.06102868
> Si 25.94978502 7.79768109
> 11.05723651
> Si 25.95571950 11.22836056
> 11.05012742
> Si 25.93731187 14.66895693
> 11.05269686
> H 0.17785455 0.91887689
> 12.45285397
> H 0.16267041 4.36318768
> 12.46179950
> H 0.13847453 7.79732626
> 12.45748765
> H 0.13807999 11.22690435
> 12.46019077
> H 0.19207071 14.67327026
> 12.45104568
> H 3.81155238 0.82710991
> 12.37530641
> H 3.79095014 4.43446808
> 12.40532334
> H 3.75766450 7.74789966
> 12.43880390
> H 3.76709365 11.28648915
> 12.45256479
> H 3.82384063 14.71165950
> 12.31977580
> H 7.66985477 0.94749274
> 12.34326706
> H 7.68103834 4.28532623
> 12.35501468
> H 7.75250464 7.83564155
> 12.45051493
> H 7.67117355 11.17830423
> 12.36811200
> H 7.64861148 14.71765725
> 12.36594961
> H 11.42873422 0.89675451
> 12.33430128
> H 11.45977214 4.34377066
> 12.35564811
> H 11.39432964 7.82592246
> 12.39815341
> H 11.40717205 11.20811374
> 12.35505206
> H 11.41579377 14.68263328
> 12.34675588
> H 15.28376636 0.88347680
> 12.41026610
> H 15.30274412 4.43136700
> 12.36637166
> H 15.28468114 7.79507298
> 12.35562871
> H 15.25314797 11.16926303
> 12.36987764
> H 15.23515308 14.74192720
> 12.35145919
> H 18.93487802 0.94675358
> 12.44310827
> H 19.07641943 4.37892927
> 12.33290757
> H 19.03936542 7.84892295
> 12.34022349
> H 19.03042395 11.18154641
> 12.33980246
> H 18.96204420 14.67424194
> 12.41546699
> H 22.94852358 0.93087823
> 12.44450306
> H 22.93693595 4.34764691
> 12.44451820
> H 22.93130627 7.80730192
> 12.43597895
> H 22.95056353 11.20663275
> 12.42055705
> H 22.93333560 14.64436123
> 12.44935706
> H 26.56394796 0.91402785
> 12.43345115
> H 26.56437505 4.36265133
> 12.44452468
> H 26.56606927 7.79915692
> 12.44068128
> H 26.56699379 11.22559792
> 12.43587299
> H 26.55755352 14.66877093
> 12.43459299
> C 4.04188263 1.45531639
> 14.66361838
> C 5.24336821 0.72311681
> 14.68373292
> C 6.48320396 1.42963354
> 14.68955886
> C 7.72993234 0.70924656
> 14.72446180
> C 8.96631176 1.42325338
> 14.72064610
> C 10.19887532 0.71239363
> 14.70874840
> C 11.44238960 1.43530846
> 14.68004297
> C 12.67927602 0.72637202
> 14.62402190
> C 13.87298589 1.45578390
> 14.61520876
> C 4.04574917 2.84582012
> 14.59184840
> C 5.25123346 3.53886356
> 14.56611880
> C 6.48101156 2.85824491
> 14.64518616
> C 7.74151800 3.57759852
> 14.68007613
> C 8.97037139 2.86300526
> 14.69876837
> C 10.21063504 3.58014663
> 14.68882822
> C 11.45324211 2.85917476
> 14.67905377
> C 12.69009763 3.57454559
> 14.64934078
> C 13.91783277 2.85523988
> 14.62609017
> C 15.17776837 3.57732807
> 14.63545093
> C 16.41519797 2.90499490
> 14.54262004
> C 17.61100110 3.59537601
> 14.53544090
> C 7.78523763 4.98964366
> 14.65300970
> C 8.98110325 5.67897213
> 14.63391075
> C 10.22021211 5.00395682
> 14.66589424
> C 11.48173151 5.72605277
> 14.67570123
> C 12.71020341 5.00701842
> 14.66590642
> C 13.94679197 5.72193862
> 14.69326445
> C 15.18794410 5.00048318
> 14.69179104
> C 16.42905956 5.71754164
> 14.69351855
> C 17.65710058 5.00448209
> 14.62747176
> C 18.91932202 5.72180045
> 14.61457482
> C 20.14956956 5.04110735
> 14.51089956
> C 21.35327814 5.73590927
> 14.47243637
> C 11.52794389 7.12491947
> 14.70129277
> C 12.72342829 7.85462219
> 14.70253740
> C 13.95942758 7.14632935
> 14.71181629
> C 15.20303566 7.86895192
> 14.73930937
> C 16.43603313 7.15658113
> 14.73264068
> C 17.67228441 7.86881422
> 14.71557724
> C 18.91831214 7.14856097
> 14.66243145
> C 20.15858804 7.85672183
> 14.59953390
> C 21.35745096 7.12713722
> 14.52638506
> C 4.04436739 15.70617113
> 14.65194075
> C 5.24311937 16.43811828
> 14.67662484
> C 6.48562753 15.73267506
> 14.68139307
> C 7.73107873 16.45387997
> 14.71174060
> C 8.96887050 15.74305814
> 14.70528825
> C 10.20125714 16.45634616
> 14.70130656
> C 11.44484364 15.73397379
> 14.68522534
> C 12.68001954 16.44065781
> 14.60727653
> C 13.87206820 15.70984443
> 14.53729263
> C 4.05116664 14.31216760
> 14.59924872
> C 5.25614267 13.61974682
> 14.57694496
> C 6.48513208 14.30393171
> 14.64697569
> C 7.74775806 13.58783653
> 14.68744767
> C 8.97628552 14.30328632
> 14.70572906
> C 10.21561460 13.58725621
> 14.71701028
> C 11.45718512 14.30880579
> 14.70707937
> C 12.69289169 13.59289118
> 14.69012970
> C 13.91949825 14.31169951
> 14.62611018
> C 15.17965958 13.58771722
> 14.66357773
> C 16.41892274 14.26296683
> 14.66609483
> C 17.61451725 13.57431458
> 14.68901818
> C 7.79019794 12.17928985
> 14.70273538
> C 8.98718524 11.48965843
> 14.71297998
> C 10.22466805 12.16425682
> 14.71727458
> C 11.48561415 11.44079761
> 14.71837638
> C 12.71252617 12.16066860
> 14.71096194
> C 13.94826039 11.44450526
> 14.70449395
> C 15.18971223 12.16644683
> 14.70519213
> C 16.43017645 11.44924552
> 14.72102393
> C 17.65773665 12.16381634
> 14.70299769
> C 18.91926690 11.44730016
> 14.67058897
> C 20.14411052 12.13227651
> 14.55544600
> C 21.34373367 11.43904097
> 14.44639453
> C 11.53000262 10.04079729
> 14.68593215
> C 12.72302620 9.31171456
> 14.69663363
> C 13.96078992 10.01996554
> 14.70910139
> C 15.20345563 9.29732656
> 14.72991135
> C 16.43618091 10.00918794
> 14.72718900
> C 17.67315016 9.29629074
> 14.71572398
> C 18.91847001 10.01808146
> 14.67622841
> C 20.15740073 9.31382204
> 14.58444425
> C 21.35057327 10.04580469
> 14.45410890
> H 3.07650074 0.94131407
> 14.70244758
> H 3.09555281 3.39131040
> 14.55426895
> H 14.81824098 0.91071769
> 14.64193810
> H 16.45504617 1.81400975
> 14.46402050
> H 18.53552011 3.01466557
> 14.45714905
> H 20.18053406 3.94784853
> 14.47504430
> H 22.30081595 5.18812261
> 14.40688824
> H 22.32082283 7.64548895
> 14.52369849
> H 5.22522906 4.63084027
> 14.49533321
> H 6.85884851 5.57046152
> 14.61955476
> H 8.94255299 6.77226108
> 14.58851560
> H 10.58190617 7.66841591
> 14.73969801
> H 3.07858677 16.22048177
> 14.64190977
> H 3.10380377 13.76138578
> 14.55509487
> H 14.81219049 16.25383166
> 14.41922475
> H 16.45650408 15.35709455
> 14.65555301
> H 18.54111167 14.15487704
> 14.70597008
> H 20.16979623 13.22486062
> 14.50753997
> H 22.28445846 11.99331544
> 14.34556956
> H 22.30908568 9.52852663
> 14.34592508
> H 5.22851181 12.52889727
> 14.49025798
> H 6.86096070 11.60208443
> 14.70659374
> H 8.94759785 10.39551899
> 14.70655883
> H 10.58405287 9.49750021
> 14.63625783
> K_POINTS {automatic}
> 4 4 1 1 1 1
>
> --
>
> Tao Sun (Victor)
> Graduate student
> Department of Mechanical Science and Engineering
> University of Illinois at Urbana-Champaign (UIUC)
>
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