<div dir="ltr"><div>Hello,</div><div>I have a problem in NEB.x calculation. My input file is as follows:</div><div><br></div>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br>  restart_mode      = 'from_scratch'<br>  string_method     = 'neb',<br>  nstep_path        = 20,<br>  ds                = 2.D0,<br>  opt_scheme        = "broyden",<br>  num_of_images     = 4,<br>  k_max             = 1.5D0<br>  k_min             = 0.5D0<br>  CI_scheme         = "auto",<br>  path_thr          = 0.1D0,<br>  first_last_opt    = .true.,<br>  minimum_image     = .true.,<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br>  prefix         = 'neb',<br>  outdir         = 'tmp',<br>  pseudo_dir     = '/pseudo',<br>/<br>&SYSTEM<br>  ibrav          = 4,<br>  celldm(1)      = 12.260751782,<br>  celldm(3)      = 3.0825615905,<br>  nat            = 9,<br>  ntyp           = 3,<br>  ecutwfc        = 50.0, <br>  ecutrho        = 225,<br>  occupations    ='smearing', <br>  smearing       ='gaussian', <br>  degauss        =0.01,<br>/<br>&ELECTRONS<br>    mixing_beta=0.7<br>    conv_thr=1.0d-8<br>    electron_maxstep=100<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br> X    1    X.pbe-n-kjpaw_psl.1.0.0.UPF<br> Y    2    Y.pbe-spn-kjpaw_psl.1.0.0.UPF<br> Z    3     Z.pbe-spn-kjpaw_psl.1.0.0.UPF<br><br>BEGIN_POSITIONS<br>FIRST_IMAGE<br>ATOMIC_POSITIONS { angstrom }<br>X           -0.0000000000        1.8866545407        7.7523092888<br>X           -1.6101631625        4.6755389462        7.7523092888<br>X            1.6101631625        4.6755389462        7.7523092888<br>X            3.2440539230        1.8729554050        7.7406259341<br>Y             0.0000000000        3.7459108110        9.4066138286<br>Y             1.6044473778        0.9263281243        9.4077664654<br>Y             3.2440539230        3.7662099664        9.4077664654<br>Y             4.8836604682        0.9263281243        9.4077664654<br>Z            3.2440539230        1.8729554050       10.7787668709<br>INTERMEDIATE_IMAGE<br>ATOMIC_POSITIONS { angstrom }<br>X            0.0000000000        1.8501505760        7.7123609984<br>X           -1.6417765232        4.6937909285        7.7123609984<br>X            1.6417765232        4.6937909285        7.7123609984<br>X            3.2440539230        1.8729554050        7.7268056148<br>Y             0.0000000000        3.7459108110        9.3180627961<br>Y             1.6213362026        0.9360788919        9.3827750051<br>Y             3.2440539230        3.7467084312        9.3827750051<br>Y             4.8667716434        0.9360788919        9.3827750051<br>Z            0.0000000000        3.7459108110       11.4861373284<br>LAST_IMAGE<br>ATOMIC_POSITIONS { angstrom }<br>X            0.0125417317        1.8717262287        7.7502476656<br>X           -1.6272333300        4.7118999482        7.7502476656<br>X            1.6272333300        4.6974180038        7.7381289221<br>X            3.2419249273        1.8717262287        7.7502476656<br>Y            -0.0174767989        3.7478441683        9.4024638512<br>Y             1.6272333300        0.9394836000        9.4015449134<br>Y             3.2719434579        3.7478441683        9.4024638512<br>Y             4.8816999880        0.9596640691        9.4024638512<br>Z            1.6272333300        4.6974180038       10.7679378388<br>END_POSITIONS<br>K_POINTS  { automatic }<br> 8 8 1 0 0 0 <br>END_ENGINE_INPUT<br>END<br><div><br></div><div>and  I got the following error:</div><div><br></div><div>------------------------------ iteration   2 ------------------------------<br><br>    tcpu =   7104.3    self-consistency for image   1<br>    tcpu =   7785.2    self-consistency for image   2<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine read_wfc (29):<br>     cannot open restart file tmp/Mxene_2/Mxene.save/wfc14 for reading<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br></div><div>When I checked the address mentioned in the error, 13 files were created (wfc1-wfc13) but wfc14  was not created.<br></div><div><br></div><div>Can anyone tell me what the problem is?<br></div></div>