<html><head></head><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div id="yui_3_16_0_ym19_1_1510683017796_16460">Hi,</div><div id="yui_3_16_0_ym19_1_1510683017796_16461"><br id="yui_3_16_0_ym19_1_1510683017796_16462"></div><div id="yui_3_16_0_ym19_1_1510683017796_16463">I am trying to calculate vibrational modes of a graphene nanoribbon</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16464">consisting of 111 atoms. A DFTB+ run successfully generated a large</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16465">hessian.out file. The dftb+ input is:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16466"><br id="yui_3_16_0_ym19_1_1510683017796_16467"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16468">------------------------------- start of dftb_in.hsd -----------------------------------<br id="yui_3_16_0_ym19_1_1510683017796_16469"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16470">Geometry = GenFormat {<br id="yui_3_16_0_ym19_1_1510683017796_16471"><<< 'opt.gen'<br id="yui_3_16_0_ym19_1_1510683017796_16472">}<br id="yui_3_16_0_ym19_1_1510683017796_16473"><br id="yui_3_16_0_ym19_1_1510683017796_16474">Driver =SecondDerivatives {<br id="yui_3_16_0_ym19_1_1510683017796_16475">  Atoms = 1:-1<br id="yui_3_16_0_ym19_1_1510683017796_16476">  Delta = 1e-4<br id="yui_3_16_0_ym19_1_1510683017796_16477">}<br id="yui_3_16_0_ym19_1_1510683017796_16478"><br id="yui_3_16_0_ym19_1_1510683017796_16479">#Driver = ConjugateGradient {<br id="yui_3_16_0_ym19_1_1510683017796_16480">#  MovedAtoms = 1:-1<br id="yui_3_16_0_ym19_1_1510683017796_16481">#  MaxForceComponent = 0.00076  # 0.00076 H/Bohr = 0.04 eV/A which is used in Siesta by default<br id="yui_3_16_0_ym19_1_1510683017796_16482">#  MaxSteps = 200<br id="yui_3_16_0_ym19_1_1510683017796_16483">#  OutputPrefix = "opt"<br id="yui_3_16_0_ym19_1_1510683017796_16484">#  LatticeOpt = No<br id="yui_3_16_0_ym19_1_1510683017796_16485">#  #Isotropic = Yes  # dont change angle and relative lengths between lat. vecs.<br id="yui_3_16_0_ym19_1_1510683017796_16486">#  AppendGeometries = Yes   # append geoms in opt<br id="yui_3_16_0_ym19_1_1510683017796_16487">#  ConvergentForcesOnly = Yes<br id="yui_3_16_0_ym19_1_1510683017796_16488">#  Constraints = {}<br id="yui_3_16_0_ym19_1_1510683017796_16489">#}<br id="yui_3_16_0_ym19_1_1510683017796_16490"><br id="yui_3_16_0_ym19_1_1510683017796_16491">Hamiltonian = DFTB {<br id="yui_3_16_0_ym19_1_1510683017796_16492">  SCC = Yes<br id="yui_3_16_0_ym19_1_1510683017796_16493">  SCCTolerance = 1e-7<br id="yui_3_16_0_ym19_1_1510683017796_16494">  MaxAngularMomentum = {<br id="yui_3_16_0_ym19_1_1510683017796_16495">    H = "s"<br id="yui_3_16_0_ym19_1_1510683017796_16496">    C = "p"<br id="yui_3_16_0_ym19_1_1510683017796_16497">    O = "p"<br id="yui_3_16_0_ym19_1_1510683017796_16498">  }<br id="yui_3_16_0_ym19_1_1510683017796_16499"><br id="yui_3_16_0_ym19_1_1510683017796_16500">  Filling = Fermi {<br id="yui_3_16_0_ym19_1_1510683017796_16501">    Temperature [Kelvin] = 100.0<br id="yui_3_16_0_ym19_1_1510683017796_16502">  }</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16503">  PolynomialRepulsive = {<br id="yui_3_16_0_ym19_1_1510683017796_16504">     H-H = No<br id="yui_3_16_0_ym19_1_1510683017796_16505">     H-C = No<br id="yui_3_16_0_ym19_1_1510683017796_16506">     H-O = No<br id="yui_3_16_0_ym19_1_1510683017796_16507">     C-H = No<br id="yui_3_16_0_ym19_1_1510683017796_16508">     C-C = No<br id="yui_3_16_0_ym19_1_1510683017796_16509">     C-O = No<br id="yui_3_16_0_ym19_1_1510683017796_16510">     O-H = No<br id="yui_3_16_0_ym19_1_1510683017796_16511">     O-C = No<br id="yui_3_16_0_ym19_1_1510683017796_16512">     O-O = No<br id="yui_3_16_0_ym19_1_1510683017796_16513">  }<br id="yui_3_16_0_ym19_1_1510683017796_16514"><br id="yui_3_16_0_ym19_1_1510683017796_16515">  SlaterKosterFiles = {<br id="yui_3_16_0_ym19_1_1510683017796_16516">     H-H = "/home/popsi/slako/pbc-0-2/H-H.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16517">     H-C = "/home/popsi/slako/pbc-0-2/H-C.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16518">     H-O = "/home/popsi/slako/pbc-0-2/H-O.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16519">     C-H = "/home/popsi/slako/pbc-0-2/C-H.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16520">     C-C = "/home/popsi/slako/pbc-0-2/C-C.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16521">     C-O = "/home/popsi/slako/pbc-0-2/C-O.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16522">     O-H = "/home/popsi/slako/pbc-0-2/O-H.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16523">     O-C = "/home/popsi/slako/pbc-0-2/O-C.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16524">     O-O = "/home/popsi/slako/pbc-0-2/O-O.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16525">  }<br id="yui_3_16_0_ym19_1_1510683017796_16526"><br id="yui_3_16_0_ym19_1_1510683017796_16527">  KpointsAndWeights = SupercellFolding{<br id="yui_3_16_0_ym19_1_1510683017796_16528">    1  0  0<br id="yui_3_16_0_ym19_1_1510683017796_16529">    0  1  0<br id="yui_3_16_0_ym19_1_1510683017796_16530">    0  0  1<br id="yui_3_16_0_ym19_1_1510683017796_16531">    0.0 0.0 0.0<br id="yui_3_16_0_ym19_1_1510683017796_16532">  }<br id="yui_3_16_0_ym19_1_1510683017796_16533">} #end of Hamiltonian section</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16534"><br id="yui_3_16_0_ym19_1_1510683017796_16535"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16536">Options = {<br id="yui_3_16_0_ym19_1_1510683017796_16537">  WriteAutotestTag = No<br id="yui_3_16_0_ym19_1_1510683017796_16538">  WriteResultsTag = Yes<br id="yui_3_16_0_ym19_1_1510683017796_16539">}<br id="yui_3_16_0_ym19_1_1510683017796_16540"><br id="yui_3_16_0_ym19_1_1510683017796_16541">ParserOptions = {<br id="yui_3_16_0_ym19_1_1510683017796_16542">  ParserVersion = 4<br id="yui_3_16_0_ym19_1_1510683017796_16543">}<br id="yui_3_16_0_ym19_1_1510683017796_16544"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16545"><br id="yui_3_16_0_ym19_1_1510683017796_16546"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16547">------------------------------- the end of dftb_in.hsd -----------------------------------</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16548"><br id="yui_3_16_0_ym19_1_1510683017796_16549"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16550"><br id="yui_3_16_0_ym19_1_1510683017796_16551"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16552"><div id="yui_3_16_0_ym19_1_1510683017796_18200">However modes calculations report the ERROR:</div><div id="yui_3_16_0_ym19_1_1510683017796_18199"><br></div></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16553">At
 line 836 of file 
/home/aradi/sync/laptop/dftb_devel/dftbplus/prog/dftb+/lib_io/hsdparser.F90
 (unit = 24, file = 'modes_pin.hsd')<br id="yui_3_16_0_ym19_1_1510683017796_16554">Fortran runtime error: End of record</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16555"><br id="yui_3_16_0_ym19_1_1510683017796_16556"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16557">Input file for modes:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16558">------------------------------- start of modes_in.hsd -----------------------------------</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16559">Geometry = GenFormat {<br id="yui_3_16_0_ym19_1_1510683017796_16560"><<< 'opt.gen'<br id="yui_3_16_0_ym19_1_1510683017796_16561">}<br id="yui_3_16_0_ym19_1_1510683017796_16562"><br id="yui_3_16_0_ym19_1_1510683017796_16563">SlaterKosterFiles = {<br id="yui_3_16_0_ym19_1_1510683017796_16564">  H-H = "/home/popsi/slako/pbc-0-2/H-H.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16565">#  H-C = "/home/popsi/slako/pbc-0-2/H-C.skf"   modes program uses only monoatomic slako<br id="yui_3_16_0_ym19_1_1510683017796_16566">#  H-O = "/home/popsi/slako/pbc-0-2/H-O.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16567">#  C-H = "/home/popsi/slako/pbc-0-2/C-H.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16568">  C-C = "/home/popsi/slako/pbc-0-2/C-C.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16569">#  C-O = "/home/popsi/slako/pbc-0-2/C-O.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16570">#  O-H = "/home/popsi/slako/pbc-0-2/O-H.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16571">#  O-C = "/home/popsi/slako/pbc-0-2/O-C.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16572">  O-O = "/home/popsi/slako/pbc-0-2/O-O.skf"<br id="yui_3_16_0_ym19_1_1510683017796_16573">}<br id="yui_3_16_0_ym19_1_1510683017796_16574"><br id="yui_3_16_0_ym19_1_1510683017796_16575">Hessian = {<br id="yui_3_16_0_ym19_1_1510683017796_16576">  <<< 'hessian.out'<br id="yui_3_16_0_ym19_1_1510683017796_16577">}<br id="yui_3_16_0_ym19_1_1510683017796_16578">DisplayModes = {<br id="yui_3_16_0_ym19_1_1510683017796_16579">  Animate = Yes<br id="yui_3_16_0_ym19_1_1510683017796_16580">}</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16581">------------------------------- the end of modes_in.hsd -----------------------------------</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16582"><br id="yui_3_16_0_ym19_1_1510683017796_16583"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16584">I tested the modes program with a simple O2 molecule and it works flawlessly.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16585"><br id="yui_3_16_0_ym19_1_1510683017796_16586"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16587">Any idea what could be problem? <br id="yui_3_16_0_ym19_1_1510683017796_16588"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16589"><br id="yui_3_16_0_ym19_1_1510683017796_16590"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510683017796_16591"><div dir="ltr">Igor</div></div></div></body></html>