[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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