<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>