<div>Dear All,</div><div>NEB calculations in QE never work for me. This time I encountered a run error in NEB calcualtion. The error message is shown below. Do you have any idea to remove this error?</div><div><br></div><div>     ------------------------------ iteration  11 ------------------------------</div><div>     tcpu =  64921.1    self-consistency for image   2</div><div>   Info: using nr1, nr2, nr3 values from input<br></div><div>   Info: using nr1, nr2, nr3 values from input<br>     tcpu =  65900.5    self-consistency for image   3<br>   Info: using nr1, nr2, nr3 values from input<br>   Info: using nr1, nr2, nr3 values from input<br>     tcpu =  66792.6    self-consistency for image   4<br>   Info: using nr1, nr2, nr3 values from input<br>   Info: using nr1, nr2, nr3 values from input<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine davcio (10):<br>     error while reading from file "/home/bmllzr/calc/CO_Fe100/NEB2/tri_4/tri.wfc2"<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     stopping ...<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine davcio (10):<br>     error while reading from file "/home/bmllzr/calc/CO_Fe100/NEB2/tri_4/tri.wfc3"<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     stopping ...<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine davcio (10):<br>     error while reading from file "/home/bmllzr/calc/CO_Fe100/NEB2/tri_4/tri.wfc4"<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     stopping ...<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine davcio (10):<br>     error while reading from file "/home/bmllzr/calc/CO_Fe100/NEB2/tri_4/tri.wfc1"<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     stopping ...<br><br></div><div>Jibiao Li</div><div><br></div><div>Yangtze Normal University, Chongqing</div><div><br></div><div>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br>  restart_mode      = 'from_scratch'<br>  string_method     = 'neb',<br>  nstep_path        = 300,<br>  ds                = 1.D0,<br>  opt_scheme        = "quick-min",<br>  num_of_images     = 7,<br>  k_max             = 0.3D0,<br>  k_min             = 0.1D0,<br>  CI_scheme         = "auto",<br>  path_thr          = 0.1D0,<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br>  prefix         = "tri"<br>  outdir         = "/home/bmllzr/calc/CO_Fe100/NEB2",<br>  pseudo_dir     = "/home/bmllzr/codes/pseudo/",<br>/<br>&SYSTEM<br>                       ibrav = 6,<br>                   celldm(1) = 10.847032278,<br>                   celldm(3) = 3.65,<br>                         nat = 22,<br>                        ntyp = 3,<br>                     ecutwfc = 29 ,<br>                     ecutrho = 180 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.05D0 ,<br>                    smearing = 'methfessel-paxton' ,<br>                       nspin = 2 ,<br>   starting_magnetization(1) = -0.1,<br>   starting_magnetization(2) = -0.1,<br>   starting_magnetization(3) = 2.9,<br>/<br>&ELECTRONS<br>                 mixing_beta = 0.2D0 ,<br>             diagonalization = 'david' ,<br>/<br>ATOMIC_SPECIES<br>    O   15.999  O.pbe-van_ak.UPF <br>    C   12.001  C.pbe-van_ak.UPF <br>   Fe   55.850 Fe.pbe-sp-van_ak.UPF <br>BEGIN_POSITIONS<br>FIRST_IMAGE<br>ATOMIC_POSITIONS angstrom <br>O  1.4350000 1.4350000 7.6400000 1 1 1<br>C  1.4350000 1.4350000 6.4400000 1 1 1<br>Fe 2.8700000 2.8700000 5.7400000 0 0 0<br>Fe 0.0000000 2.8700000 5.7400000 0 0 0<br>Fe 2.8700000 0.0000000 5.7400000 0 0 0<br>Fe 0.0000000 0.0000000 5.7400000 0 0 0<br>Fe 4.3050000 4.3050000 4.3050000 0 0 0<br>Fe 1.4350000 4.3050000 4.3050000 0 0 0<br>Fe 4.3050000 1.4350000 4.3050000 0 0 0<br>Fe 1.4350000 1.4350000 4.3050000 0 0 0<br>Fe 2.8700000 2.8700000 2.8700000 0 0 0<br>Fe 0.0000000 2.8700000 2.8700000 0 0 0<br>Fe 2.8700000 0.0000000 2.8700000 0 0 0<br>Fe 0.0000000 0.0000000 2.8700000 0 0 0<br>Fe 4.3050000 4.3050000 1.4350000 0 0 0<br>Fe 1.4350000 4.3050000 1.4350000 0 0 0<br>Fe 4.3050000 1.4350000 1.4350000 0 0 0<br>Fe 1.4350000 1.4350000 1.4350000 0 0 0<br>Fe 2.8700000 2.8700000 0.0000000 0 0 0<br>Fe 0.0000000 2.8700000 0.0000000 0 0 0<br>Fe 2.8700000 0.0000000 0.0000000 0 0 0<br>Fe 0.0000000 0.0000000 0.0000000 0 0 0<br>LAST_IMAGE<br>ATOMIC_POSITIONS angstrom <br>O  4.3050000 4.3050000 7.6400000 1 1 1<br>C  4.3050000 4.3050000 6.4400000 1 1 1<br>Fe 2.8700000 2.8700000 5.7400000 0 0 0<br>Fe 0.0000000 2.8700000 5.7400000 0 0 0<br>Fe 2.8700000 0.0000000 5.7400000 0 0 0<br>Fe 0.0000000 0.0000000 5.7400000 0 0 0<br>Fe 4.3050000 4.3050000 4.3050000 0 0 0<br>Fe 1.4350000 4.3050000 4.3050000 0 0 0<br>Fe 4.3050000 1.4350000 4.3050000 0 0 0<br>Fe 1.4350000 1.4350000 4.3050000 0 0 0<br>Fe 2.8700000 2.8700000 2.8700000 0 0 0<br>Fe 0.0000000 2.8700000 2.8700000 0 0 0<br>Fe 2.8700000 0.0000000 2.8700000 0 0 0<br>Fe 0.0000000 0.0000000 2.8700000 0 0 0<br>Fe 4.3050000 4.3050000 1.4350000 0 0 0<br>Fe 1.4350000 4.3050000 1.4350000 0 0 0<br>Fe 4.3050000 1.4350000 1.4350000 0 0 0<br>Fe 1.4350000 1.4350000 1.4350000 0 0 0<br>Fe 2.8700000 2.8700000 0.0000000 0 0 0<br>Fe 0.0000000 2.8700000 0.0000000 0 0 0<br>Fe 2.8700000 0.0000000 0.0000000 0 0 0<br>Fe 0.0000000 0.0000000 0.0000000 0 0 0<br>END_POSITIONS<br>K_POINTS automatic <br>  4 4 1   0 0 0 <br>END_ENGINE_INPUT<br>END<br></div>