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