Program NEB v.5.0.2 (svn rev. 9400) starts on 9Jan2013 at 21:53:34 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 = 0.6079 bohr string_method = neb restart_mode = from_scratch opt_scheme = broyden num_of_images = 8 nstep_path = 20 CI_scheme = no-CI 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 = 0.2000 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 = 2.4 self-consistency for image 7 tcpu = 2.8 self-consistency for image 8 activation energy (->) = 1.626991 eV activation energy (<-) = 1.626991 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.1101137 1.835303 F 3 -48.4128662 2.249260 F 4 -47.8745770 1.873415 F 5 -47.8745770 1.873420 F 6 -48.4128662 2.249259 F 7 -49.1101137 1.835300 F 8 -49.5015679 0.011557 T path length = 4.255 bohr inter-image distance = 0.608 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 3.1 self-consistency for image 2 tcpu = 3.4 self-consistency for image 3 tcpu = 3.8 self-consistency for image 4 tcpu = 4.4 self-consistency for image 5 tcpu = 4.8 self-consistency for image 6 tcpu = 5.2 self-consistency for image 7 activation energy (->) = 1.385552 eV activation energy (<-) = 1.385552 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.2214837 1.451925 F 3 -48.6082640 1.970485 F 4 -48.1160163 1.928499 F 5 -48.1160170 1.928501 F 6 -48.6082640 1.970485 F 7 -49.2214834 1.451926 F 8 -49.5015679 0.011557 T path length = 4.295 bohr inter-image distance = 0.614 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 5.5 self-consistency for image 2 tcpu = 5.8 self-consistency for image 3 tcpu = 6.2 self-consistency for image 4 tcpu = 6.5 self-consistency for image 5 tcpu = 6.9 self-consistency for image 6 tcpu = 7.2 self-consistency for image 7 activation energy (->) = 1.058246 eV activation energy (<-) = 1.058246 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.3736483 1.177698 F 3 -48.8763138 1.635256 F 4 -48.4433220 1.701434 F 5 -48.4433221 1.701434 F 6 -48.8763144 1.635261 F 7 -49.3736483 1.177700 F 8 -49.5015679 0.011557 T path length = 4.449 bohr inter-image distance = 0.636 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 7.6 self-consistency for image 2 tcpu = 7.9 self-consistency for image 3 tcpu = 8.2 self-consistency for image 4 tcpu = 8.6 self-consistency for image 5 tcpu = 9.3 self-consistency for image 6 tcpu = 9.6 self-consistency for image 7 activation energy (->) = 0.729929 eV activation energy (<-) = 0.729929 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.4648055 0.703116 F 3 -49.1209324 1.468049 F 4 -48.7716392 1.582515 F 5 -48.7716391 1.582518 F 6 -49.1209328 1.468044 F 7 -49.4648055 0.703114 F 8 -49.5015679 0.011557 T path length = 4.688 bohr inter-image distance = 0.670 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 10.0 self-consistency for image 2 tcpu = 10.4 self-consistency for image 3 tcpu = 10.7 self-consistency for image 4 tcpu = 11.1 self-consistency for image 5 tcpu = 11.4 self-consistency for image 6 tcpu = 11.8 self-consistency for image 7 activation energy (->) = 0.437258 eV activation energy (<-) = 0.437258 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.4604174 0.963636 F 3 -49.3093393 1.228548 F 4 -49.0643102 1.312469 F 5 -49.0643099 1.312473 F 6 -49.3093395 1.228545 F 7 -49.4604173 0.963635 F 8 -49.5015679 0.011557 T path length = 4.984 bohr inter-image distance = 0.712 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 12.1 self-consistency for image 2 tcpu = 12.5 self-consistency for image 3 tcpu = 12.8 self-consistency for image 4 tcpu = 13.2 self-consistency for image 5 tcpu = 13.5 self-consistency for image 6 tcpu = 13.8 self-consistency for image 7 activation energy (->) = 0.230894 eV activation energy (<-) = 0.230894 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.3750533 2.171426 F 3 -49.3809305 1.350962 F 4 -49.2706737 0.882092 F 5 -49.2706735 0.882095 F 6 -49.3809304 1.350966 F 7 -49.3750530 2.171431 F 8 -49.5015679 0.011557 T path length = 5.311 bohr inter-image distance = 0.759 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 14.4 self-consistency for image 2 tcpu = 14.8 self-consistency for image 3 tcpu = 15.1 self-consistency for image 4 tcpu = 15.4 self-consistency for image 5 tcpu = 15.8 self-consistency for image 6 tcpu = 16.1 self-consistency for image 7 activation energy (->) = 0.298852 eV activation energy (<-) = 0.298852 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.4724985 0.651260 F 3 -49.3807650 0.581615 F 4 -49.2027160 1.053187 F 5 -49.2027158 1.053190 F 6 -49.3807650 0.581612 F 7 -49.4724985 0.651259 F 8 -49.5015679 0.011557 T path length = 5.080 bohr inter-image distance = 0.726 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 16.4 self-consistency for image 2 tcpu = 16.7 self-consistency for image 3 tcpu = 17.1 self-consistency for image 4 tcpu = 17.4 self-consistency for image 5 tcpu = 17.8 self-consistency for image 6 tcpu = 18.1 self-consistency for image 7 activation energy (->) = 0.225919 eV activation energy (<-) = 0.225919 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.4763150 0.242188 F 3 -49.3998392 0.170210 F 4 -49.2756487 0.682793 F 5 -49.2756486 0.682794 F 6 -49.3998392 0.170209 F 7 -49.4763150 0.242189 F 8 -49.5015679 0.011557 T path length = 5.183 bohr inter-image distance = 0.740 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 18.5 self-consistency for image 2 tcpu = 18.7 self-consistency for image 3 tcpu = 19.2 self-consistency for image 4 tcpu = 19.5 self-consistency for image 5 tcpu = 19.9 self-consistency for image 6 tcpu = 20.2 self-consistency for image 7 activation energy (->) = 0.196784 eV activation energy (<-) = 0.196784 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.4770154 0.212125 F 3 -49.4056316 0.225673 F 4 -49.3047844 0.385343 F 5 -49.3047843 0.385344 F 6 -49.4056315 0.225673 F 7 -49.4770154 0.212126 F 8 -49.5015679 0.011557 T path length = 5.247 bohr inter-image distance = 0.750 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 20.4 self-consistency for image 2 tcpu = 20.7 self-consistency for image 3 tcpu = 21.0 self-consistency for image 4 tcpu = 21.2 self-consistency for image 5 tcpu = 21.5 self-consistency for image 6 tcpu = 21.8 self-consistency for image 7 activation energy (->) = 0.189994 eV activation energy (<-) = 0.189994 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.4783276 0.149106 F 3 -49.4032534 0.148915 F 4 -49.3115737 0.306076 F 5 -49.3115737 0.306075 F 6 -49.4032534 0.148915 F 7 -49.4783276 0.149106 F 8 -49.5015679 0.011557 T path length = 5.262 bohr inter-image distance = 0.752 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 22.0 self-consistency for image 2 tcpu = 22.3 self-consistency for image 3 tcpu = 22.6 self-consistency for image 4 tcpu = 22.8 self-consistency for image 5 tcpu = 23.1 self-consistency for image 6 tcpu = 23.4 self-consistency for image 7 activation energy (->) = 0.191357 eV activation energy (<-) = 0.191357 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.4777074 0.019123 F 3 -49.4031068 0.193547 F 4 -49.3102109 0.269741 F 5 -49.3102109 0.269741 F 6 -49.4031068 0.193547 F 7 -49.4777074 0.019123 F 8 -49.5015679 0.011557 T path length = 5.268 bohr inter-image distance = 0.753 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 23.6 self-consistency for image 2 tcpu = 24.2 self-consistency for image 3 tcpu = 24.5 self-consistency for image 4 tcpu = 24.8 self-consistency for image 5 tcpu = 25.1 self-consistency for image 6 tcpu = 25.5 self-consistency for image 7 activation energy (->) = 0.372985 eV activation energy (<-) = 0.372985 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.4461800 1.126389 F 3 -49.3767227 0.464536 F 4 -49.1285830 2.100005 F 5 -49.1285829 2.100005 F 6 -49.3767227 0.464534 F 7 -49.4461799 1.126392 F 8 -49.5015679 0.011557 T path length = 5.754 bohr inter-image distance = 0.822 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 25.8 self-consistency for image 2 tcpu = 26.1 self-consistency for image 3 tcpu = 26.5 self-consistency for image 4 tcpu = 26.9 self-consistency for image 5 tcpu = 27.2 self-consistency for image 6 tcpu = 27.6 self-consistency for image 7 activation energy (->) = 0.187402 eV activation energy (<-) = 0.187402 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011574 T 2 -49.4774312 0.115226 F 3 -49.4007959 0.050315 F 4 -49.3141657 0.072935 F 5 -49.3141657 0.072935 F 6 -49.4007959 0.050315 F 7 -49.4774312 0.115226 F 8 -49.5015679 0.011557 T path length = 5.307 bohr inter-image distance = 0.758 bohr --------------------------------------------------------------------------- neb: convergence achieved in 13 iterations NEB : 49.84s CPU 27.90s WALL This run was terminated on: 21:54: 2 9Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=