Dear QE users,<br><br>When I performed a NEB test (example17) by using the command "neb.x -inp H2+H.in > H2+H.out", an error occurs: <br><br>parsing_file_name: H2+H.in<br>PGFIO-F-209/OPEN/unit=99/'OLD' specified for file which does not exist.<br>
File name = H2+H.in<br> In source file path_gen_inputs.F90, at line number 27<br><br>By the way, the example17 is always failed. I have no idea about it because I am a new learner.<br><br>#######################################################<br>
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 = 11,<br> k_max = 0.3D0,<br> k_min = 0.2D0,<br> CI_scheme = "auto",<br> path_thr = 0.1D0,<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br>
prefix = "H2+H"<br> outdir = "/home/wangvei/tmp",<br> pseudo_dir = "/home/wangvei/works/quantum-espresso/espresso-4.3.1/pseudo",<br>/<br>&SYSTEM<br> ibrav = 0,<br>
celldm(1) = 1.D0,<br> nat = 3,<br> ntyp = 1,<br> ecutwfc = 20.0D0,<br> ecutrho = 100.0D0,<br> nspin = 2,<br> starting_magnetization = 0.5D0,<br>
occupations = "smearing",<br> degauss = 0.03D0,<br>/<br>&ELECTRONS<br> conv_thr = 1.D-8,<br> mixing_beta = 0.3D0,<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br>H 1.00794 HUSPBE.RRKJ3<br>
BEGIN_POSITIONS<br>FIRST_IMAGE<br>ATOMIC_POSITIONS { bohr }<br>H -4.56670009 0.00000000 0.00000000 1 0 0<br>H 0.00000000 0.00000000 0.00000000 0 0 0<br>H 1.55776676 0.00000000 0.00000000 1 0 0<br>
LAST_IMAGE<br>ATOMIC_POSITIONS { bohr }<br>H -1.55776676 0.00000000 0.00000000<br>H 0.00000000 0.00000000 0.00000000<br>H 4.56670009 0.00000000 0.00000000<br>END_POSITIONS<br>K_POINTS { gamma }<br>
CELL_PARAMETERS { cubic }<br> 12.00000 0.00000 0.00000<br> 0.00000 5.00000 0.00000<br> 0.00000 0.00000 5.00000<br>END_ENGINE_INPUT<br>END<br>#######################################################<br><br>Best Regards,<br>
WANG <span class="contentTitle"><a href="http://dict.youdao.com/search?q=new&keyfrom=E2Ctranslation"></a></span><span class="contentTitle"></span>