<div dir="ltr"><div><div>It's a non-scf calculation, so if you delete tmp files you lose the scf potential.<br><br></div>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.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 7, 2016 at 4:33 AM, Amitha <span dir="ltr"><<a href="mailto:amitharani@nal.res.in" target="_blank">amitharani@nal.res.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br>
You have about 5 reasons why you get this error in the QE user manual.<br>
For me generally it is space problems. Once I delete some tmp files, it<br>
works.<br>
<a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node20.html" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node20.html</a><br>
(5.0.0.7)<br>
---<br>
best wishes<br>
amitha<br>
<br>
Dr.B.E.Amitha rani<br>
Principal Scientist<br>
SED,NAL, Bangalore<br>
9481025441<br>
080-25086473<br>
<div><div class="h5"><br>
On 07.01.2016 02:59, Sun Tao wrote:<br>
> Hello evreryone:<br>
><br>
> I am trying to simulate the system of graphene nanoribbon on top of<br>
> silicon substrate. The scf run is OK. However when I turned to nscf<br>
> run the simulation stops with the following error.<br>
> Starting wfc are 1240 randomized atomic wfcs<br>
><br>
> Band Structure Calculation<br>
> CG style diagonalization<br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine cdiaghg (899):<br>
> eigenvectors failed to converge<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> stopping ...<br>
><br>
> I am attaching my input file and pseudopotentials below. Thanks very<br>
> much ~<br>
><br>
> &control<br>
> calculation = 'nscf'<br>
> restart_mode = 'from_scratch'<br>
> prefix = 'GNR_Si_withH'<br>
> etot_conv_thr = 1.0D-5<br>
> forc_conv_thr = 3.0D-4<br>
> pseudo_dir = './'<br>
> outdir = './'<br>
> /<br>
> &system<br>
> ibrav=8<br>
> celldm(1)=57.47919507<br>
> celldm(2)=0.564551885<br>
> celldm(3)=1.15<br>
> nat=388<br>
> ntyp=3<br>
> nbnd=900<br>
> ecutwfc=60.0<br>
> occupations = 'smearing'<br>
> degauss=0.0044099<br>
> /<br>
> &electrons<br>
> conv_thr = 1e-12,<br>
> diagonalization = "cg",<br>
> mixing_mode = "plain",<br>
> mixing_beta=0.3,<br>
> /<br>
> ATOMIC_SPECIES<br>
> C 12.0107 C.pbe-hgh.UPF<br>
> H 1.0079 H.pbe-hgh.UPF<br>
> Si 28.0855 Si.pbe-hgh.UPF<br>
> ATOMIC_POSITIONS {angstrom}<br>
> H 0.00000000 0.93859478<br>
> 3.94120000<br>
> H 0.00000000 4.36757916<br>
> 3.94120000<br>
> H 0.00000000 7.79410786<br>
> 3.94120000<br>
> H 0.00000000 11.22309225<br>
> 3.94120000<br>
> H 0.00000000 14.65207663<br>
> 3.94120000<br>
> H 3.83959000 0.93859478<br>
> 3.94120000<br>
> H 3.83959000 4.36757916<br>
> 3.94120000<br>
> H 3.83959000 7.79410786<br>
> 3.94120000<br>
> H 3.83959000 11.22309225<br>
> 3.94120000<br>
> H 3.83959000 14.65207663<br>
> 3.94120000<br>
> H 7.60417000 0.93859478<br>
> 3.94120000<br>
> H 7.60417000 4.36757916<br>
> 3.94120000<br>
> H 7.60417000 7.79410786<br>
> 3.94120000<br>
> H 7.60417000 11.22309225<br>
> 3.94120000<br>
> H 7.60417000 14.65207663<br>
> 3.94120000<br>
> H 11.44376000 0.93859478<br>
> 3.94120000<br>
> H 11.44376000 4.36757916<br>
> 3.94120000<br>
> H 11.44376000 7.79410786<br>
> 3.94120000<br>
> H 11.44376000 11.22309225<br>
> 3.94120000<br>
> H 11.44376000 14.65207663<br>
> 3.94120000<br>
> H 15.20834000 0.93859478<br>
> 3.94120000<br>
> H 15.20834000 4.36757916<br>
> 3.94120000<br>
> H 15.20834000 7.79410786<br>
> 3.94120000<br>
> H 15.20834000 11.22309225<br>
> 3.94120000<br>
> H 15.20834000 14.65207663<br>
> 3.94120000<br>
> H 19.04793000 0.93859478<br>
> 3.94120000<br>
> H 19.04793000 4.36757916<br>
> 3.94120000<br>
> H 19.04793000 7.79410786<br>
> 3.94120000<br>
> H 19.04793000 11.22309225<br>
> 3.94120000<br>
> H 19.04793000 14.65207663<br>
> 3.94120000<br>
> H 22.81251000 0.93859478<br>
> 3.94120000<br>
> H 22.81251000 4.36757916<br>
> 3.94120000<br>
> H 22.81251000 7.79410786<br>
> 3.94120000<br>
> H 22.81251000 11.22309225<br>
> 3.94120000<br>
> H 22.81251000 14.65207663<br>
> 3.94120000<br>
> H 26.65210000 0.93859478<br>
> 3.94120000<br>
> H 26.65210000 4.36757916<br>
> 3.94120000<br>
> H 26.65210000 7.79410786<br>
> 3.94120000<br>
> H 26.65210000 11.22309225<br>
> 3.94120000<br>
> H 26.65210000 14.65207663<br>
> 3.94120000<br>
> Si 0.00000000 0.93859478<br>
> 5.42120000<br>
> Si 0.00000000 4.36757916<br>
> 5.42120000<br>
> Si 0.00000000 7.79410786<br>
> 5.42120000<br>
> Si 0.00000000 11.22309225<br>
> 5.42120000<br>
> Si 0.00000000 14.65207663<br>
> 5.42120000<br>
> Si 3.83959000 0.93859478<br>
> 5.42120000<br>
> Si 3.83959000 4.36757916<br>
> 5.42120000<br>
> Si 3.83959000 7.79410786<br>
> 5.42120000<br>
> Si 3.83959000 11.22309225<br>
> 5.42120000<br>
> Si 3.83959000 14.65207663<br>
> 5.42120000<br>
> Si 7.60417000 0.93859478<br>
> 5.42120000<br>
> Si 7.60417000 4.36757916<br>
> 5.42120000<br>
> Si 7.60417000 7.79410786<br>
> 5.42120000<br>
> Si 7.60417000 11.22309225<br>
> 5.42120000<br>
> Si 7.60417000 14.65207663<br>
> 5.42120000<br>
> Si 11.44376000 0.93859478<br>
> 5.42120000<br>
> Si 11.44376000 4.36757916<br>
> 5.42120000<br>
> Si 11.44376000 7.79410786<br>
> 5.42120000<br>
> Si 11.44376000 11.22309225<br>
> 5.42120000<br>
> Si 11.44376000 14.65207663<br>
> 5.42120000<br>
> Si 15.20834000 0.93859478<br>
> 5.42120000<br>
> Si 15.20834000 4.36757916<br>
> 5.42120000<br>
> Si 15.20834000 7.79410786<br>
> 5.42120000<br>
> Si 15.20834000 11.22309225<br>
> 5.42120000<br>
> Si 15.20834000 14.65207663<br>
> 5.42120000<br>
> Si 19.04793000 0.93859478<br>
> 5.42120000<br>
> Si 19.04793000 4.36757916<br>
> 5.42120000<br>
> Si 19.04793000 7.79410786<br>
> 5.42120000<br>
> Si 19.04793000 11.22309225<br>
> 5.42120000<br>
> Si 19.04793000 14.65207663<br>
> 5.42120000<br>
> Si 22.81251000 0.93859478<br>
> 5.42120000<br>
> Si 22.81251000 4.36757916<br>
> 5.42120000<br>
> Si 22.81251000 7.79410786<br>
> 5.42120000<br>
> Si 22.81251000 11.22309225<br>
> 5.42120000<br>
> Si 22.81251000 14.65207663<br>
> 5.42120000<br>
> Si 26.65210000 0.93859478<br>
> 5.42120000<br>
> Si 26.65210000 4.36757916<br>
> 5.42120000<br>
> Si 26.65210000 7.79410786<br>
> 5.42120000<br>
> Si 26.65210000 11.22309225<br>
> 5.42120000<br>
> Si 26.65210000 14.65207663<br>
> 5.42120000<br>
> Si 1.91979000 0.93859478<br>
> 6.77870000<br>
> Si 1.91979000 4.36757916<br>
> 6.77870000<br>
> Si 1.91979000 7.79410786<br>
> 6.77870000<br>
> Si 1.91979000 11.22309225<br>
> 6.77870000<br>
> Si 1.91979000 14.65207663<br>
> 6.77870000<br>
> Si 5.75938000 0.93859478<br>
> 6.77870000<br>
> Si 5.75938000 4.36757916<br>
> 6.77870000<br>
> Si 5.75938000 7.79410786<br>
> 6.77870000<br>
> Si 5.75938000 11.22309225<br>
> 6.77870000<br>
> Si 5.75938000 14.65207663<br>
> 6.77870000<br>
> Si 9.52396000 0.93859478<br>
> 6.77870000<br>
> Si 9.52396000 4.36757916<br>
> 6.77870000<br>
> Si 9.52396000 7.79410786<br>
> 6.77870000<br>
> Si 9.52396000 11.22309225<br>
> 6.77870000<br>
> Si 9.52396000 14.65207663<br>
> 6.77870000<br>
> Si 13.36355000 0.93859478<br>
> 6.77870000<br>
> Si 13.36355000 4.36757916<br>
> 6.77870000<br>
> Si 13.36355000 7.79410786<br>
> 6.77870000<br>
> Si 13.36355000 11.22309225<br>
> 6.77870000<br>
> Si 13.36355000 14.65207663<br>
> 6.77870000<br>
> Si 17.12813000 0.93859478<br>
> 6.77870000<br>
> Si 17.12813000 4.36757916<br>
> 6.77870000<br>
> Si 17.12813000 7.79410786<br>
> 6.77870000<br>
> Si 17.12813000 11.22309225<br>
> 6.77870000<br>
> Si 17.12813000 14.65207663<br>
> 6.77870000<br>
> Si 20.96772000 0.93859478<br>
> 6.77870000<br>
> Si 20.96772000 4.36757916<br>
> 6.77870000<br>
> Si 20.96772000 7.79410786<br>
> 6.77870000<br>
> Si 20.96772000 11.22309225<br>
> 6.77870000<br>
> Si 20.96772000 14.65207663<br>
> 6.77870000<br>
> Si 24.73230000 0.93859478<br>
> 6.77870000<br>
> Si 24.73230000 4.36757916<br>
> 6.77870000<br>
> Si 24.73230000 7.79410786<br>
> 6.77870000<br>
> Si 24.73230000 11.22309225<br>
> 6.77870000<br>
> Si 24.73230000 14.65207663<br>
> 6.77870000<br>
> Si 28.57189000 0.93859478<br>
> 6.77870000<br>
> Si 28.57189000 4.36757916<br>
> 6.77870000<br>
> Si 28.57189000 7.79410786<br>
> 6.77870000<br>
> Si 28.57189000 11.22309225<br>
> 6.77870000<br>
> Si 28.57189000 14.65207663<br>
> 6.77870000<br>
> Si 1.94182928 2.65286269<br>
> 8.26391754<br>
> Si 1.91372759 6.08206787<br>
> 8.25682477<br>
> Si 1.94281847 9.51100966<br>
> 8.26705276<br>
> Si 1.91218298 12.93547891<br>
> 8.25616138<br>
> Si 1.88808020 16.38313781<br>
> 8.23074235<br>
> Si 5.73526192 2.65213567<br>
> 8.35786404<br>
> Si 5.75022387 6.08245288<br>
> 8.36666191<br>
> Si 5.72550323 9.50689808<br>
> 8.36708125<br>
> Si 5.73744351 12.93708752<br>
> 8.35907724<br>
> Si 5.74427070 16.38293573<br>
> 8.33123667<br>
> Si 9.55372897 2.65178233<br>
> 8.23607181<br>
> Si 9.52682090 6.08448598<br>
> 8.25710342<br>
> Si 9.52592189 9.50518418<br>
> 8.24325426<br>
> Si 9.51758079 12.93976125<br>
> 8.24750196<br>
> Si 9.52892317 16.38085726<br>
> 8.22397663<br>
> Si 13.36243289 2.65151167<br>
> 8.35937307<br>
> Si 13.34434780 6.08115631<br>
> 8.35948258<br>
> Si 13.34029605 9.50911262<br>
> 8.35292726<br>
> Si 13.34043162 12.93962771<br>
> 8.36193735<br>
> Si 13.34878438 16.38219829<br>
> 8.33780410<br>
> Si 17.13786900 2.64756684<br>
> 8.25373228<br>
> Si 17.15576077 6.08246893<br>
> 8.24004967<br>
> Si 17.13182474 9.50961692<br>
> 8.23385772<br>
> Si 17.12961774 12.94182411<br>
> 8.25360479<br>
> Si 17.16180794 16.38589860<br>
> 8.23781642<br>
> Si 20.95917241 2.64768760<br>
> 8.36518707<br>
> Si 20.97170359 6.08120186<br>
> 8.36314871<br>
> Si 20.96582801 9.51023943<br>
> 8.35778905<br>
> Si 20.94788467 12.94094189<br>
> 8.36946587<br>
> Si 20.95066227 16.38213477<br>
> 8.35875069<br>
> Si 24.75320243 2.65224786<br>
> 8.26143177<br>
> Si 24.74796590 6.08056277<br>
> 8.26307585<br>
> Si 24.75861908 9.50817924<br>
> 8.25725039<br>
> Si 24.74236042 12.93999843<br>
> 8.26064207<br>
> Si 24.73285452 16.38079835<br>
> 8.24878797<br>
> Si 28.56654308 2.65037385<br>
> 8.37277837<br>
> Si 28.55380415 6.07898516<br>
> 8.37331742<br>
> Si 28.56911875 9.50911828<br>
> 8.37124301<br>
> Si 28.55500935 12.94091581<br>
> 8.37286642<br>
> Si 28.54403937 16.38101690<br>
> 8.35643879<br>
> Si 0.10442608 2.64618973<br>
> 9.68904482<br>
> Si 0.08547705 6.07775317<br>
> 9.69202491<br>
> Si 0.10384910 9.51575904<br>
> 9.68892826<br>
> Si 0.08572591 12.94960516<br>
> 9.69426601<br>
> Si 0.07167045 16.38743669<br>
> 9.68080692<br>
> Si 3.78976070 2.64853478<br>
> 9.67860548<br>
> Si 3.77495772 6.08782432<br>
> 9.63970317<br>
> Si 3.78060315 9.51855122<br>
> 9.69818702<br>
> Si 3.77183519 12.93585376<br>
> 9.63997592<br>
> Si 3.76609853 16.39305495<br>
> 9.57792078<br>
> Si 7.70703583 2.64596001<br>
> 9.61858001<br>
> Si 7.69673072 6.08224874<br>
> 9.68889552<br>
> Si 7.68748474 9.49759149<br>
> 9.65095381<br>
> Si 7.68347666 12.95456194<br>
> 9.66725868<br>
> Si 7.69171802 16.38711296<br>
> 9.63142629<br>
> Si 11.39676298 2.64658667<br>
> 9.63355780<br>
> Si 11.38146957 6.08186079<br>
> 9.65224414<br>
> Si 11.37574299 9.51710933<br>
> 9.63273265<br>
> Si 11.36836146 12.95399877<br>
> 9.63759316<br>
> Si 11.37984353 16.38001040<br>
> 9.61040094<br>
> Si 15.30549802 2.65310984<br>
> 9.67787993<br>
> Si 15.31282632 6.08260381<br>
> 9.63330497<br>
> Si 15.29654559 9.51256007<br>
> 9.63851243<br>
> Si 15.28991997 12.94364631<br>
> 9.66991112<br>
> Si 15.30764845 16.39633154<br>
> 9.62479829<br>
> Si 18.99056611 2.63922935<br>
> 9.64795888<br>
> Si 19.00416399 6.09071494<br>
> 9.63382734<br>
> Si 18.98597764 9.51869377<br>
> 9.60892682<br>
> Si 18.97753965 12.95486970<br>
> 9.65677676<br>
> Si 18.99333216 16.39026535<br>
> 9.67050413<br>
> Si 22.91048544 2.64149333<br>
> 9.67758410<br>
> Si 22.91330073 6.07475536<br>
> 9.68952722<br>
> Si 22.91590903 9.50790072<br>
> 9.67003189<br>
> Si 22.90180195 12.94633676<br>
> 9.68011194<br>
> Si 22.89757252 16.38052344<br>
> 9.67990329<br>
> Si 26.60212836 2.64456159<br>
> 9.67245266<br>
> Si 26.59308590 6.07568882<br>
> 9.67589679<br>
> Si 26.60571061 9.51003384<br>
> 9.66866563<br>
> Si 26.59113880 12.95102372<br>
> 9.66991600<br>
> Si 26.58242848 16.38032026<br>
> 9.65748123<br>
> Si 0.76657064 0.92151739<br>
> 11.05641438<br>
> Si 0.75803288 4.36346907<br>
> 11.06873566<br>
> Si 0.74495208 7.79462715<br>
> 11.06971658<br>
> Si 0.74791538 11.23521829<br>
> 11.07386661<br>
> Si 0.76545563 14.67676061<br>
> 11.04851768<br>
> Si 3.15359750 0.89606165<br>
> 11.01865077<br>
> Si 3.14600879 4.38161391<br>
> 11.04087756<br>
> Si 3.13323222 7.78083774<br>
> 11.05782310<br>
> Si 3.13799290 11.25217040<br>
> 11.07125395<br>
> Si 3.15063760 14.68848045<br>
> 10.97551147<br>
> Si 8.34928878 0.93367594<br>
> 11.00118934<br>
> Si 8.36124239 4.33624734<br>
> 11.01792683<br>
> Si 8.36120151 7.80637539<br>
> 11.05976779<br>
> Si 8.33595921 11.21905530<br>
> 11.01680070<br>
> Si 8.33433266 14.68611170<br>
> 11.02727523<br>
> Si 10.74117724 0.91934247<br>
> 10.99660355<br>
> Si 10.75439004 4.35266967<br>
> 11.02599615<br>
> Si 10.74891705 7.80875381<br>
> 11.03303155<br>
> Si 10.72880799 11.23249515<br>
> 11.01297880<br>
> Si 10.72742867 14.68051914<br>
> 11.00881304<br>
> Si 15.93802445 0.91900722<br>
> 11.04399134<br>
> Si 15.97317749 4.38509380<br>
> 11.02419364<br>
> Si 15.96005119 7.79867768<br>
> 11.01091929<br>
> Si 15.94157746 11.21437925<br>
> 11.03219684<br>
> Si 15.92971639 14.68702282<br>
> 11.01780019<br>
> Si 18.32695447 0.93797926<br>
> 11.05205389<br>
> Si 18.36278219 4.37233919<br>
> 11.00846076<br>
> Si 18.35025314 7.81386124<br>
> 11.00433684<br>
> Si 18.33528088 11.21521344<br>
> 11.00892345<br>
> Si 18.32258622 14.67054781<br>
> 11.04341547<br>
> Si 23.55921230 0.92453813<br>
> 11.05812386<br>
> Si 23.55912390 4.35223685<br>
> 11.06505295<br>
> Si 23.56106122 7.79906379<br>
> 11.06116880<br>
> Si 23.56966731 11.22469638<br>
> 11.04562801<br>
> Si 23.54843917 14.66291970<br>
> 11.06267311<br>
> Si 25.94711122 0.92343542<br>
> 11.04996715<br>
> Si 25.94794268 4.35700440<br>
> 11.06102868<br>
> Si 25.94978502 7.79768109<br>
> 11.05723651<br>
> Si 25.95571950 11.22836056<br>
> 11.05012742<br>
> Si 25.93731187 14.66895693<br>
> 11.05269686<br>
> H 0.17785455 0.91887689<br>
> 12.45285397<br>
> H 0.16267041 4.36318768<br>
> 12.46179950<br>
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> 14.72064610<br>
> C 10.19887532 0.71239363<br>
> 14.70874840<br>
> C 11.44238960 1.43530846<br>
> 14.68004297<br>
> C 12.67927602 0.72637202<br>
> 14.62402190<br>
> C 13.87298589 1.45578390<br>
> 14.61520876<br>
> C 4.04574917 2.84582012<br>
> 14.59184840<br>
> C 5.25123346 3.53886356<br>
> 14.56611880<br>
> C 6.48101156 2.85824491<br>
> 14.64518616<br>
> C 7.74151800 3.57759852<br>
> 14.68007613<br>
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> C 11.45324211 2.85917476<br>
> 14.67905377<br>
> C 12.69009763 3.57454559<br>
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> C 15.17776837 3.57732807<br>
> 14.63545093<br>
> C 16.41519797 2.90499490<br>
> 14.54262004<br>
> C 17.61100110 3.59537601<br>
> 14.53544090<br>
> C 7.78523763 4.98964366<br>
> 14.65300970<br>
> C 8.98110325 5.67897213<br>
> 14.63391075<br>
> C 10.22021211 5.00395682<br>
> 14.66589424<br>
> C 11.48173151 5.72605277<br>
> 14.67570123<br>
> C 12.71020341 5.00701842<br>
> 14.66590642<br>
> C 13.94679197 5.72193862<br>
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> C 11.52794389 7.12491947<br>
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> C 16.43603313 7.15658113<br>
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> C 17.67228441 7.86881422<br>
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> 14.66243145<br>
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> C 21.35745096 7.12713722<br>
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> C 4.04436739 15.70617113<br>
> 14.65194075<br>
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> C 6.48562753 15.73267506<br>
> 14.68139307<br>
> C 7.73107873 16.45387997<br>
> 14.71174060<br>
> C 8.96887050 15.74305814<br>
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> C 10.20125714 16.45634616<br>
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> C 11.44484364 15.73397379<br>
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> C 12.68001954 16.44065781<br>
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> C 13.87206820 15.70984443<br>
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> C 4.05116664 14.31216760<br>
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> C 7.74775806 13.58783653<br>
> 14.68744767<br>
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> C 10.21561460 13.58725621<br>
> 14.71701028<br>
> C 11.45718512 14.30880579<br>
> 14.70707937<br>
> C 12.69289169 13.59289118<br>
> 14.69012970<br>
> C 13.91949825 14.31169951<br>
> 14.62611018<br>
> C 15.17965958 13.58771722<br>
> 14.66357773<br>
> C 16.41892274 14.26296683<br>
> 14.66609483<br>
> C 17.61451725 13.57431458<br>
> 14.68901818<br>
> C 7.79019794 12.17928985<br>
> 14.70273538<br>
> C 8.98718524 11.48965843<br>
> 14.71297998<br>
> C 10.22466805 12.16425682<br>
> 14.71727458<br>
> C 11.48561415 11.44079761<br>
> 14.71837638<br>
> C 12.71252617 12.16066860<br>
> 14.71096194<br>
> C 13.94826039 11.44450526<br>
> 14.70449395<br>
> C 15.18971223 12.16644683<br>
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> C 16.43017645 11.44924552<br>
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> C 17.65773665 12.16381634<br>
> 14.70299769<br>
> C 18.91926690 11.44730016<br>
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> C 20.14411052 12.13227651<br>
> 14.55544600<br>
> C 21.34373367 11.43904097<br>
> 14.44639453<br>
> C 11.53000262 10.04079729<br>
> 14.68593215<br>
> C 12.72302620 9.31171456<br>
> 14.69663363<br>
> C 13.96078992 10.01996554<br>
> 14.70910139<br>
> C 15.20345563 9.29732656<br>
> 14.72991135<br>
> C 16.43618091 10.00918794<br>
> 14.72718900<br>
> C 17.67315016 9.29629074<br>
> 14.71572398<br>
> C 18.91847001 10.01808146<br>
> 14.67622841<br>
> C 20.15740073 9.31382204<br>
> 14.58444425<br>
> C 21.35057327 10.04580469<br>
> 14.45410890<br>
> H 3.07650074 0.94131407<br>
> 14.70244758<br>
> H 3.09555281 3.39131040<br>
> 14.55426895<br>
> H 14.81824098 0.91071769<br>
> 14.64193810<br>
> H 16.45504617 1.81400975<br>
> 14.46402050<br>
> H 18.53552011 3.01466557<br>
> 14.45714905<br>
> H 20.18053406 3.94784853<br>
> 14.47504430<br>
> H 22.30081595 5.18812261<br>
> 14.40688824<br>
> H 22.32082283 7.64548895<br>
> 14.52369849<br>
> H 5.22522906 4.63084027<br>
> 14.49533321<br>
> H 6.85884851 5.57046152<br>
> 14.61955476<br>
> H 8.94255299 6.77226108<br>
> 14.58851560<br>
> H 10.58190617 7.66841591<br>
> 14.73969801<br>
> H 3.07858677 16.22048177<br>
> 14.64190977<br>
> H 3.10380377 13.76138578<br>
> 14.55509487<br>
> H 14.81219049 16.25383166<br>
> 14.41922475<br>
> H 16.45650408 15.35709455<br>
> 14.65555301<br>
> H 18.54111167 14.15487704<br>
> 14.70597008<br>
> H 20.16979623 13.22486062<br>
> 14.50753997<br>
> H 22.28445846 11.99331544<br>
> 14.34556956<br>
> H 22.30908568 9.52852663<br>
> 14.34592508<br>
> H 5.22851181 12.52889727<br>
> 14.49025798<br>
> H 6.86096070 11.60208443<br>
> 14.70659374<br>
> H 8.94759785 10.39551899<br>
> 14.70655883<br>
> H 10.58405287 9.49750021<br>
> 14.63625783<br>
> K_POINTS {automatic}<br>
> 4 4 1 1 1 1<br>
><br>
> --<br>
><br>
> Tao Sun (Victor)<br>
> Graduate student<br>
> Department of Mechanical Science and Engineering<br>
> University of Illinois at Urbana-Champaign (UIUC)<br>
><br>
</div></div>> _______________________________________________<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div>Paolo Giannozzi, Dip. Matematica Informatica e Fisica,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div>
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