[Pw_forum] error in routine cdiaghg
Sun Tao
taosun.victor at gmail.com
Wed Jan 6 22:29:41 CET 2016
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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