Program NEB v.5.0.2 (svn rev. 9400) starts on 16Jan2013 at 10:19:29 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 Serial multi-threaded version, running on 2 processor cores Warning: card &IONS ignored Warning: card / ignored Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card file HUSPBE.RRKJ3: wavefunction(s) nX renormalized Warning: card &IONS ignored Warning: card / ignored Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card file HUSPBE.RRKJ3: wavefunction(s) nX renormalized initial path length = 4.2553 bohr initial inter-image distance = 0.7092 bohr string_method = neb restart_mode = from_scratch opt_scheme = broyden num_of_images = 7 nstep_path = 20 CI_scheme = auto first_last_opt = F use_freezing = F ds = 2.0000 a.u. k_max = 0.3000 a.u. k_min = 0.2000 a.u. suggested k_max = 0.1542 a.u. suggested k_min = 0.1028 a.u. path_thr = 0.1000 eV / A ------------------------------ iteration 1 ------------------------------ tcpu = 0.0 self-consistency for image 1 tcpu = 0.4 self-consistency for image 2 tcpu = 0.8 self-consistency for image 3 tcpu = 1.2 self-consistency for image 4 tcpu = 1.6 self-consistency for image 5 tcpu = 2.0 self-consistency for image 6 tcpu = 2.3 self-consistency for image 7 activation energy (->) = 1.705733 eV activation energy (<-) = 1.705733 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.0010554 2.084253 F 3 -48.1936706 2.303353 F 4 -47.7958353 1.708818 F 5 -48.1936706 2.303354 F 6 -49.0010554 2.084251 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 4.255 bohr inter-image distance = 0.709 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 2.7 self-consistency for image 2 tcpu = 3.0 self-consistency for image 3 tcpu = 3.5 self-consistency for image 4 tcpu = 4.0 self-consistency for image 5 tcpu = 4.4 self-consistency for image 6 activation energy (->) = 1.463700 eV activation energy (<-) = 1.463700 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.1182388 1.626453 F 3 -48.3973431 2.006057 F 4 -48.0378681 1.727829 F 5 -48.3973432 2.006056 F 6 -49.1182386 1.626454 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 4.293 bohr inter-image distance = 0.715 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 4.7 self-consistency for image 2 tcpu = 5.0 self-consistency for image 3 tcpu = 5.4 self-consistency for image 4 tcpu = 5.7 self-consistency for image 5 tcpu = 6.1 self-consistency for image 6 activation energy (->) = 1.098952 eV activation energy (<-) = 1.098952 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.3117506 1.332381 F 3 -48.7120713 1.599242 F 4 -48.4026163 1.696434 F 5 -48.7120713 1.599242 F 6 -49.3117506 1.332381 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 4.457 bohr inter-image distance = 0.743 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 6.4 self-consistency for image 2 tcpu = 6.8 self-consistency for image 3 tcpu = 7.1 self-consistency for image 4 tcpu = 7.5 self-consistency for image 5 tcpu = 7.8 self-consistency for image 6 activation energy (->) = 0.735985 eV activation energy (<-) = 0.735985 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.4419630 0.966971 F 3 -49.0138406 1.611114 F 4 -48.7655828 1.534932 F 5 -49.0138406 1.611114 F 6 -49.4419631 0.966970 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 4.720 bohr inter-image distance = 0.787 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 8.1 self-consistency for image 2 tcpu = 8.6 self-consistency for image 3 tcpu = 8.9 self-consistency for image 4 tcpu = 9.3 self-consistency for image 5 tcpu = 9.6 self-consistency for image 6 activation energy (->) = 0.416478 eV activation energy (<-) = 0.416478 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.4475250 1.270339 F 3 -49.2552557 1.404963 F 4 -49.0850904 1.144568 F 5 -49.2552557 1.404963 F 6 -49.4475250 1.270340 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 5.051 bohr inter-image distance = 0.842 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 10.0 self-consistency for image 2 tcpu = 10.3 self-consistency for image 3 tcpu = 10.6 self-consistency for image 4 tcpu = 10.9 self-consistency for image 5 tcpu = 11.2 self-consistency for image 6 activation energy (->) = 0.212478 eV activation energy (<-) = 0.212478 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.3551740 2.334406 F 3 -49.3494416 1.813891 F 4 -49.2890901 0.273272 F 5 -49.3494416 1.813891 F 6 -49.3551739 2.334407 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 5.415 bohr inter-image distance = 0.903 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 11.6 self-consistency for image 2 tcpu = 11.9 self-consistency for image 3 tcpu = 12.2 self-consistency for image 4 tcpu = 12.6 self-consistency for image 5 tcpu = 12.9 self-consistency for image 6 activation energy (->) = 0.309363 eV activation energy (<-) = 0.309363 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.4632942 0.843278 F 3 -49.3388149 0.644126 F 4 -49.1922046 0.868380 F 5 -49.3388149 0.644126 F 6 -49.4632942 0.843278 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 5.104 bohr inter-image distance = 0.851 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 13.3 self-consistency for image 2 tcpu = 13.6 self-consistency for image 3 tcpu = 13.9 self-consistency for image 4 tcpu = 14.3 self-consistency for image 5 tcpu = 14.6 self-consistency for image 6 activation energy (->) = 0.258069 eV activation energy (<-) = 0.258069 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.4700362 0.152377 F 3 -49.3626688 0.444355 F 4 -49.2434989 0.651488 F 5 -49.3626688 0.444355 F 6 -49.4700362 0.152377 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 5.153 bohr inter-image distance = 0.859 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 14.9 self-consistency for image 2 tcpu = 15.2 self-consistency for image 3 tcpu = 15.5 self-consistency for image 4 tcpu = 15.8 self-consistency for image 5 tcpu = 16.1 self-consistency for image 6 activation energy (->) = 0.223954 eV activation energy (<-) = 0.223954 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.4688413 0.342583 F 3 -49.3763939 0.367556 F 4 -49.2776137 0.412540 F 5 -49.3763939 0.367556 F 6 -49.4688412 0.342583 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 5.215 bohr inter-image distance = 0.869 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 16.4 self-consistency for image 2 tcpu = 16.7 self-consistency for image 3 tcpu = 16.9 self-consistency for image 4 tcpu = 17.2 self-consistency for image 5 tcpu = 17.5 self-consistency for image 6 activation energy (->) = 0.219795 eV activation energy (<-) = 0.219795 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.4707425 0.170919 F 3 -49.3718391 0.271197 F 4 -49.2817732 0.369473 F 5 -49.3718390 0.271197 F 6 -49.4707425 0.170919 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 5.215 bohr inter-image distance = 0.869 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 17.8 self-consistency for image 2 tcpu = 18.1 self-consistency for image 3 tcpu = 18.5 self-consistency for image 4 tcpu = 18.8 self-consistency for image 5 tcpu = 19.1 self-consistency for image 6 activation energy (->) = 0.213892 eV activation energy (<-) = 0.213892 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.4700571 0.049877 F 3 -49.3706659 0.177754 F 4 -49.2876762 0.295003 F 5 -49.3706659 0.177754 F 6 -49.4700571 0.049877 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 5.241 bohr inter-image distance = 0.873 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 19.4 self-consistency for image 2 tcpu = 19.7 self-consistency for image 3 tcpu = 19.9 self-consistency for image 4 tcpu = 20.3 self-consistency for image 5 tcpu = 20.5 self-consistency for image 6 activation energy (->) = 0.205166 eV activation energy (<-) = 0.205166 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.4688200 0.140824 F 3 -49.3705396 0.080888 F 4 -49.2964018 0.094310 F 5 -49.3705396 0.080888 F 6 -49.4688200 0.140824 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 5.294 bohr inter-image distance = 0.882 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 20.8 self-consistency for image 2 tcpu = 21.1 self-consistency for image 3 tcpu = 21.3 self-consistency for image 4 tcpu = 21.6 self-consistency for image 5 tcpu = 21.9 self-consistency for image 6 activation energy (->) = 0.204266 eV activation energy (<-) = 0.204266 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011550 T 2 -49.4685857 0.045279 F 3 -49.3702133 0.042294 F 4 -49.2973017 0.016886 F 5 -49.3702133 0.042294 F 6 -49.4685857 0.045279 F 7 -49.5015679 0.011559 T climbing image = 4 path length = 5.312 bohr inter-image distance = 0.885 bohr --------------------------------------------------------------------------- neb: convergence achieved in 13 iterations NEB : 40.31s CPU 22.15s WALL This run was terminated on: 10:19:51 16Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=