[Pw_forum] error in routine cdiaghg
Paolo Giannozzi
p.giannozzi at gmail.com
Thu Jan 7 09:04:25 CET 2016
It's a non-scf calculation, so if you delete tmp files you lose the scf
potential.
As a first step, I would reduce the number of required bands to 700 or so
(there are 1240 electrons and 620 occupied bands). Higher bands are often a
source of trouble with iterative diagonalization. Conjugate-gradient style
diagonalization should be used ONLY when Davidson runs into trouble.
Paolo
On Thu, Jan 7, 2016 at 4:33 AM, Amitha <amitharani at nal.res.in> wrote:
> 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)
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Paolo Giannozzi, Dip. Matematica Informatica e Fisica,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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