Program NEB v.5.0.2 starts on 15Apr2014 at 9:23:11 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.php Parallel version (MPI), running on 18 processors R & G space division: proc/nbgrp/npool/nimage = 18 Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' ignored Warning: card / ignored IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file H.pz-vbc_075.UPF: wavefunction(s) 1S renormalized Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' ignored Warning: card / ignored IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file H.pz-vbc_075.UPF: wavefunction(s) 1S renormalized initial path length = 6.0880 bohr initial inter-image distance = 1.2176 bohr string_method = neb restart_mode = from_scratch opt_scheme = broyden num_of_images = 6 nstep_path = 10 CI_scheme = no-CI first_last_opt = F use_freezing = F ds = 1.0000 a.u. k_max = 0.6000 a.u. k_min = 0.4000 a.u. suggested k_max = 0.6169 a.u. suggested k_min = 0.4112 a.u. path_thr = 0.1000 eV / A ------------------------------ iteration 1 ------------------------------ tcpu = 0.3 self-consistency for image 1 tcpu = 3754.0 self-consistency for image 2 tcpu = 9381.5 self-consistency for image 3 tcpu = 14810.5 self-consistency for image 4 tcpu = 20471.4 self-consistency for image 5 tcpu = 26323.9 self-consistency for image 6 activation energy (->) = 0.036522 eV activation energy (<-) = 0.036521 eV image energy (eV) error (eV/A) frozen 1 -64917.3691663 3.118784 T 2 -64917.3612196 3.130575 F 3 -64917.3326471 2.778883 F 4 -64917.3326448 2.778657 F 5 -64917.3612169 3.130575 F 6 -64917.3691661 3.119165 T path length = 6.088 bohr inter-image distance = 1.218 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 30737.4 self-consistency for image 2 tcpu = 34000.0 self-consistency for image 3 tcpu = 37194.2 self-consistency for image 4 tcpu = 40348.8 self-consistency for image 5 activation energy (->) = 0.000000 eV activation energy (<-) = 0.000000 eV image energy (eV) error (eV/A) frozen 1 -64917.3691663 3.118784 T 2 -64917.6300552 3.984277 F 3 -64917.5735247 2.541398 F 4 -64917.5729921 2.541976 F 5 -64917.6303398 3.977213 F 6 -64917.3691661 3.119165 T path length = 6.098 bohr inter-image distance = 1.220 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 43492.2 self-consistency for image 2 tcpu = 47366.5 self-consistency for image 3 tcpu = 50716.1 self-consistency for image 4 tcpu = 54090.0 self-consistency for image 5 activation energy (->) = 0.000000 eV activation energy (<-) = 0.000000 eV image energy (eV) error (eV/A) frozen 1 -64917.3691663 3.118784 T 2 -64918.0579044 2.757654 F 3 -64917.9360578 2.187571 F 4 -64917.9356208 2.187656 F 5 -64918.0580502 2.758018 F 6 -64917.3691661 3.119165 T path length = 6.164 bohr inter-image distance = 1.233 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 57928.4 self-consistency for image 2 tcpu = 62313.7 self-consistency for image 3 tcpu = 66138.2 self-consistency for image 4 tcpu = 69956.4 self-consistency for image 5 activation energy (->) = 0.000000 eV activation energy (<-) = 0.000000 eV image energy (eV) error (eV/A) frozen 1 -64917.3691663 3.118784 T 2 -64918.6842995 2.822266 F 3 -64918.3336882 1.072720 F 4 -64918.3335107 1.073567 F 5 -64918.6849020 2.820651 F 6 -64917.3691661 3.119165 T path length = 6.426 bohr inter-image distance = 1.285 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 74166.9 self-consistency for image 2 tcpu = 78478.8 self-consistency for image 3 tcpu = 82233.7 self-consistency for image 4 tcpu = 85980.2 self-consistency for image 5 activation energy (->) = 0.000000 eV activation energy (<-) = 0.000000 eV image energy (eV) error (eV/A) frozen 1 -64917.3691663 3.118784 T 2 -64919.2464153 2.881492 F 3 -64918.4311601 1.738661 F 4 -64918.4310973 1.738617 F 5 -64919.2471462 2.878638 F 6 -64917.3691661 3.119165 T path length = 6.924 bohr inter-image distance = 1.385 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 90183.5 self-consistency for image 2 tcpu = 94229.5 self-consistency for image 3 tcpu = 97420.5 self-consistency for image 4 tcpu = 100612.6 self-consistency for image 5 activation energy (->) = 0.000000 eV activation energy (<-) = 0.000000 eV image energy (eV) error (eV/A) frozen 1 -64917.3691663 3.118784 T 2 -64919.6863336 2.357326 F 3 -64918.3306026 3.752568 F 4 -64918.3307659 3.754808 F 5 -64919.6865281 2.355640 F 6 -64917.3691661 3.119165 T path length = 7.684 bohr inter-image distance = 1.537 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 104646.2 self-consistency for image 2 tcpu = 108199.4 self-consistency for image 3 tcpu = 111993.6 self-consistency for image 4 tcpu = 115757.4 self-consistency for image 5 activation energy (->) = 0.000000 eV activation energy (<-) = 0.000000 eV image energy (eV) error (eV/A) frozen =------------------------------------------------------------------------------=