<div dir="ltr"><div><div><div><div>Dear Users,<br><br></div>I am getting error (given below) in my simulations, The problem is coming from dispersion with DFTD3. When I change the dispersion to LennardJones, UFF, it is working fine. I don't know why I am getting this error. If some one helps to resolve the problem, I really appreciate.<br><br>Using DFT-D3 dispersion corrections<br>Full 3rd order correction    Yes<br>Damped SCC                   Yes<br>Damped species(s):           H<br>Extra options:<br>                             Mulliken analysis<br>Force type                   original<br>--------------------------------------------------------------------------------<br><br><br>********************************************************************************<br>** Geometry step: 0<br>********************************************************************************<br><br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image              PC                Routine            Line        Source<br>dftb+              0000000003A80545  Unknown               Unknown  Unknown<br>dftb+              0000000003A7E167  Unknown               Unknown  Unknown<br>dftb+              0000000003A24174  Unknown               Unknown  Unknown<br>dftb+              0000000003A23F86  Unknown               Unknown  Unknown<br>dftb+              00000000039B4696  Unknown               Unknown  Unknown<br>dftb+              00000000039B8E30  Unknown               Unknown  Unknown<br>dftb+              0000000003AA1B70  Unknown               Unknown  Unknown<br>dftb+              0000000003832955  Unknown               Unknown  Unknown<br>dftb+              0000000003827B76  Unknown               Unknown  Unknown<br>dftb+              00000000005E1864  Unknown               Unknown  Unknown<br>dftb+              000000000040A380  Unknown               Unknown  Unknown<br>dftb+              0000000000401FEE  Unknown               Unknown  Unknown<br>dftb+              0000000003AA33FC  Unknown               Unknown  Unknown<br>dftb+              0000000000401ED7  Unknown               Unknown  Unknown<br><br><br><br><br></div>my input is<br>Geometry = GenFormat {<br>691 C<br> C H O<br> 1  1        9.8241920000        7.0900000000        0.0000000000<br> 1  1       12.2802400000        4.2540000000        0.0000000000<br> 1  1       11.0522170000        4.9630000000        0.0000000000<br> 1  1       11.0522170000        6.3810000000        0.0000000000<br> 1  1       12.2802400000        7.0900000000        0.0000000000<br> 1  1       14.7362880000        4.2540000000        0.0000000000<br> 1  1       13.5082650000        4.9630000000        0.0000000000<br> 1  1       13.5082650000        6.3810000000        0.0000000000<br> 1  1       14.7362880000        7.0900000000        0.0000000000<br> 1  1       17.1923370000        4.2540000000        0.0000000000<br> 1  1       15.9643130000        4.9630000000        0.0000000000<br> 1  1       15.9643130000        6.3810000000        0.0000000000<br>.<br>.<br>.<br>  1  3       6.8855286350       17.7054154841        5.0966976012<br>  1  2        7.5582313052       17.6753415965        4.3934979251<br>  1  2        6.6868590640       18.6962119598        5.0447658731<br>  1  3      12.4933264258        5.0935017342        3.1659943732<br>  1  2       13.1174790380        4.5068318753        2.7313983388<br>  1  2       12.9162143942        5.3750345024        4.0087349560<br>  1  2        8.3660216357       18.8315816840        7.6147218149<br>  1  2       17.9743110623       13.9369720641        4.2083324650<br>}<br>Driver = VelocityVerlet {<br>  Steps = 20000<br>  MovedAtoms = 181:-1<br>  TimeStep [Femtosecond] = 0.50000000000000<br>  Thermostat = NoseHoover {<br>    Temperature [Kelvin] = 298.00<br>    CouplingStrength = 0.016<br>  }<br>  OutputPrefix = "geo_end"<br>}<br><br>Hamiltonian = DFTB {<br>  SCC = Yes<br>  SCCTolerance = 1e-6<br>  MaxAngularMomentum = {<br>    O = "p"<br>    C = "p"<br>    H = "s"<br>  }<br>  Charge = 1.0<br>  SpinPolarisation = {}<br>  Eigensolver = Standard {}<br>  Filling = Fermi {<br>    Temperature [Kelvin] = 298.0000<br>  }<br><br>  Dispersion = DftD3 {<br>    Damping = ZeroDamping {<br>      sr6 = 1.2610<br>      alpha6 = 14.0<br>    }<br>    s6 = 1.0<br>    s8 = 1.7030<br>    Cutoff = 60<br>    CutoffCN = 34<br>    Threebody = Yes<br>  }<br><br>  ThirdOrderFull = Yes<br>  HubbardDerivs {<br>    O = -0.1575<br>    C = -0.1492<br>    H = -0.1857<br>  }<br>  DampXH = Yes<br>  DampXHExponent = 4.05<br><br>  SlaterKosterFiles = Type2FileNames {<br>    Separator = "-"<br>    Suffix = ".skf"<br>  }<br>}<br><br>Options = {<br>  WriteAutotestTag = Yes<br>  RandomSeed = 12459<br>}<br><br>ParserOptions = {<br>  ParserVersion = 4<br>}<br><br><br></div>Thanks in advance<br></div>Nagaprasad<br></div>