Dear Jibiao Li This is written into the neb example01... $ECHO $ECHO "!!! Beware: neb.x DOES NOT READ FROM STANDARD INPUT" $ECHO "!!! run as 'neb.x -inp input_file_name > output_file_name'" $ECHO
HTH Giuseppe Quoting Jibiao Li <[email protected]>: > Dear QE community, > > > The NEB example 01 works fine to me when I run the run_example > script. But I encountered a problem when trying to run the exactly > same input by the command: mpirun -np 2 neb.x <H2+H.in> H2+H.out > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from string_methods : error # 1 > Neither a file to parse nor input files for each image found > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > Could you please help me resolve this problem? > > > Best > > > Jibiao Li > > > Yangtze Normal University, China > > > BEGIN > BEGIN_PATH_INPUT > &PATH > restart_mode = 'from_scratch' > string_method = 'neb', > nstep_path = 20, > ds = 2.D0, > opt_scheme = "broyden", > num_of_images = 7, > k_max = 0.3D0, > k_min = 0.2D0, > CI_scheme = "auto", > path_thr = 0.1D0, > / > END_PATH_INPUT > BEGIN_ENGINE_INPUT > &CONTROL > prefix = "H2+H" > outdir = "/home/bmllzr/codes/espresso-6.1/tempdir", > pseudo_dir = "/home/bmllzr/codes/espresso-6.1/pseudo", > / > &SYSTEM > ibrav = 0, > nat = 3, > ntyp = 1, > ecutwfc = 20.0D0, > ecutrho = 100.0D0, > nspin = 2, > starting_magnetization = 0.5D0, > occupations = "smearing", > degauss = 0.03D0, > / > &ELECTRONS > conv_thr = 1.D-8, > mixing_beta = 0.3D0, > / > &IONS > / > ATOMIC_SPECIES > H 1.00794 HUSPBE.RRKJ3 > BEGIN_POSITIONS > FIRST_IMAGE > ATOMIC_POSITIONS { bohr } > H -4.56670009 0.00000000 0.00000000 1 0 0 > H 0.00000000 0.00000000 0.00000000 0 0 0 > H 1.55776676 0.00000000 0.00000000 1 0 0 > LAST_IMAGE > ATOMIC_POSITIONS { bohr } > H -1.55776676 0.00000000 0.00000000 > H 0.00000000 0.00000000 0.00000000 > H 4.56670009 0.00000000 0.00000000 > END_POSITIONS > K_POINTS { gamma } > CELL_PARAMETERS { bohr } > 12.00000 0.00000 0.00000 > 0.00000 5.00000 0.00000 > 0.00000 0.00000 5.00000 > END_ENGINE_INPUT > END GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
