Dear QE users, I have no idea about calculating NEB with QE 4.3.
I used the following commands to perform NEB calculations, but error occurred *~/bin/neb.x <neb.in> log.neb* error information is: * NO input file found, assuming nothing to parse. Searching argument -input_images or --input_images Number of input images: 0 [0] MPI Abort by user Aborting program ! [0] Aborting program!* %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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 = "./", pseudo_dir = "/home/wangvei/works/quantum-espresso/pseudo", / &SYSTEM ibrav = 0, celldm(1) = 1.D0, 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 pot_extrapolation = "second_order", wfc_extrapolation = "second_order", / ATOMIC_SPECIES H 1.00794 HUSPBE.RRKJ3 K_POINTS { gamma } CELL_PARAMETERS { cubic } 12.00000 0.00000 0.00000 0.00000 5.00000 0.00000 0.00000 0.00000 5.00000 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 END_ENGINE_INPUT END %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +---------------------------------------------------------+ Kawazoe's Lab Institute for Materials Research (IMR), Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan Phone: +81-022-215-2057 Fax: +81-022-215-2052 +---------------------------------------------------------+ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110426/cbfffd93/attachment.htm