<div>Dear QE users,</div><div><br></div><div>I learn to use neb.x to calculate minimum energy path for CO on Fe(100), but the run ignored BEGIN_POSITIONS and stopped with the following error message. Please tell me what should I do to remove this error.</div><div><br></div><div>Best</div><div><br></div><div>Jibiao Li</div><div><br></div><div>Yangtze Normal University, China</div><div><br></div><div><div>     Waiting for input...</div><div>     Reading input from standard input</div><div>Warning: card BEGIN_POSITIONS ignored</div><div>Warning: card FIRST_IMAGE ignored</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     Error in routine card_atomic_positions (2):</div><div>     two occurrences</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>     stopping ...</div><div><br></div><div>...</div><div>--------------------------------------------------------------------------</div><div>MPI_ABORT was invoked on rank 6 in communicator MPI_COMM_WORLD </div><div>with errorcode 1.</div><div><br></div><div>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.</div><div>You may or may not see output from other processes, depending on</div><div>exactly when Open MPI kills them.</div></div><div><br></div><div>my input</div><div><div>BEGIN</div><div>BEGIN_PATH_INPUT</div><div>&PATH</div><div>  restart_mode      = 'from_scratch'</div><div>  string_method     = 'neb',</div><div>  nstep_path        = 300,</div><div>  ds                = 1.D0,</div><div>  opt_scheme        = "quick-min",</div><div>  num_of_images     = 7,</div><div>  k_max             = 0.3D0,</div><div>  k_min             = 0.1D0,</div><div>  CI_scheme         = "auto",</div><div>  path_thr          = 0.1D0,</div><div>/</div><div>END_PATH_INPUT</div><div>BEGIN_ENGINE_INPUT</div><div>&CONTROL</div><div>  prefix         = "tri"</div><div>  outdir         = "/home/bmllzr/calc/CO_Fe100/NEB",</div><div>  pseudo_dir     = "/home/bmllzr/codes/pseudo/",</div><div>/</div><div>&SYSTEM</div><div>                       ibrav = 6,</div><div>                   celldm(1) = 16.270548418,</div><div>                   celldm(3) = 2.32,</div><div>                         nat = 54,</div><div>                        ntyp = 3,</div><div>                     ecutwfc = 29 ,</div><div>                     ecutrho = 180 ,</div><div>                 occupations = 'smearing' ,</div><div>                     degauss = 0.05D0 ,</div><div>                    smearing = 'methfessel-paxton' ,</div><div>                       nspin = 2 ,</div><div>   starting_magnetization(1) = -0.1,</div><div>   starting_magnetization(2) = -0.1,</div><div>   starting_magnetization(3) = 2.9,</div><div>/</div><div>&ELECTRONS</div><div>                 mixing_beta = 0.2D0 ,</div><div>             diagonalization = 'david' ,</div><div>/</div><div>ATOMIC_SPECIES</div><div>    O   15.999  O.pbe-van_ak.UPF </div><div>    C   12.001  C.pbe-van_ak.UPF </div><div>   Fe   55.850 Fe.pbe-sp-van_ak.UPF </div><div>BEGIN_POSITIONS</div><div>FIRST_IMAGE</div><div>ATOMIC_POSITIONS angstrom </div><div>O       -0.000038788   1.435061950   9.445462005</div><div>O        5.740011060   4.304997121   9.445811738</div><div>O        2.870035088   7.174965791   9.445569579</div><div>...</div><div>Fe       1.435000000   1.435000000   0.000000000    0   0   0</div><div>Fe       4.305000000   1.435000000   0.000000000    0   0   0</div><div>Fe       7.175000000   1.435000000   0.000000000    0   0   0</div><div>Fe       1.435000000   4.305000000   0.000000000    0   0   0</div><div>Fe       4.305000000   4.305000000   0.000000000    0   0   0</div><div>Fe       7.175000000   4.305000000   0.000000000    0   0   0</div><div>Fe       1.435000000   7.175000000   0.000000000    0   0   0</div><div>Fe       4.305000000   7.175000000   0.000000000    0   0   0</div><div>Fe       7.175000000   7.175000000   0.000000000    0   0   0</div><div>LAST_IMAGE</div><div>ATOMIC_POSITIONS angstrom </div><div>O        0.000078345   1.434955105   7.225635830</div><div>O        5.739958448   4.305085729   7.225477804</div><div>O        2.869957096   7.174949092   7.226004424</div><div>...</div><div>Fe       1.435000000   1.435000000   0.000000000    0   0   0</div><div>Fe       4.305000000   1.435000000   0.000000000    0   0   0</div><div>Fe       7.175000000   1.435000000   0.000000000    0   0   0</div><div>Fe       1.435000000   4.305000000   0.000000000    0   0   0</div><div>Fe       4.305000000   4.305000000   0.000000000    0   0   0</div><div>Fe       7.175000000   4.305000000   0.000000000    0   0   0</div><div>Fe       1.435000000   7.175000000   0.000000000    0   0   0</div><div>Fe       4.305000000   7.175000000   0.000000000    0   0   0</div><div>Fe       7.175000000   7.175000000   0.000000000    0   0   0</div><div>END_POSITIONS</div><div>K_POINTS automatic </div><div>  3 3 1   0 0 0 </div><div>END_ENGINE_INPUT</div><div>END</div></div><div><br></div>