Program NEB v.5.0.2 (svn rev. 10283) starts on 1Jun2013 at 2:11: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 512 processor cores Number of MPI processes: 512 Threads/MPI process: 1 path-images division: nimage = 2 K-points division: npool = 8 R & G space division: proc/nbgrp/npool/nimage = 32 Reading input from pw_1.in Warning: card &IONS ignored Warning: card / ignored file Rh.pbe-nd-rrkjus.UPF: wavefunction(s) 4D 5S renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized Reading input from pw_2.in Warning: card &IONS ignored Warning: card / ignored file Rh.pbe-nd-rrkjus.UPF: wavefunction(s) 4D 5S renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized initial path length = 10.6709 bohr initial inter-image distance = 0.9701 bohr string_method = neb restart_mode = from_scratch opt_scheme = broyden num_of_images = 12 nstep_path = 30 CI_scheme = no-CI first_last_opt = F use_freezing = F ds = 2.0000 a.u. k_max = 0.7000 a.u. k_min = 0.2000 a.u. suggested k_max = 0.1542 a.u. suggested k_min = 0.0441 a.u. path_thr = 0.2000 eV / A ------------------------------ iteration 1 ------------------------------ cpu = 0 tcpu = 1.2 self-consistency for image 1 cpu = 0 tcpu = 122.8 self-consistency for image 2 cpu = 0 tcpu = 235.3 self-consistency for image 4 cpu = 0 tcpu = 367.1 self-consistency for image 6 cpu = 0 tcpu = 503.2 self-consistency for image 8 cpu = 0 tcpu = 643.3 self-consistency for image 10 activation energy (->) = 88.203000 eV activation energy (<-) = 89.802348 eV image energy (eV) error (eV/A) frozen 1 -9666.1727563 0.017166 T 2 -9662.1882411 21.075207 F 3 -9649.7074966 62.996184 F 4 -9627.8420789 165.839357 F 5 -9600.8159348 332.520155 F 6 -9577.9697558 424.931734 F 7 -9578.3983625 361.204997 F 8 -9602.9177143 336.506013 F 9 -9632.5647615 217.194969 F 10 -9653.1887037 97.731015 F 11 -9663.9877002 28.908914 F 12 -9667.7721040 0.085582 T path length = 10.671 bohr inter-image distance = 0.970 bohr ------------------------------ iteration 2 ------------------------------ cpu = 0 tcpu = 746.5 self-consistency for image 2 cpu = 0 tcpu = 804.0 self-consistency for image 4