Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 11:58:21 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), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 parsing_file_name: H2+H.in Reading input from pw_1.in Warning: card &IONS ignored Warning: card / ignored file HUSPBE.RRKJ3: wavefunction(s) nX renormalized Reading input from pw_2.in Warning: card &IONS ignored Warning: card / ignored 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 = 0.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 0.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 0.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 0.9 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1.1 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.705732 eV activation energy (<-) = 1.705733 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.0010554 2.084207 F 3 -48.1936707 2.303349 F 4 -47.7958353 1.708822 F 5 -48.1936704 2.303535 F 6 -49.0010554 2.084320 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 4.255 bohr inter-image distance = 0.709 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 1.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2.3 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.463699 eV activation energy (<-) = 1.463699 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.1182336 1.626445 F 3 -48.3973425 2.006053 F 4 -48.0378687 1.728198 F 5 -48.3973693 2.006055 F 6 -49.1182466 1.626407 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 4.293 bohr inter-image distance = 0.715 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 2.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.4 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.098897 eV activation energy (<-) = 1.098897 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.3117412 1.332370 F 3 -48.7120621 1.599166 F 4 -48.4026708 1.696448 F 5 -48.7120663 1.599145 F 6 -49.3117556 1.332258 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 4.457 bohr inter-image distance = 0.743 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 3.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.735913 eV activation energy (<-) = 0.735914 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4419562 0.967055 F 3 -49.0138453 1.611289 F 4 -48.7656543 1.534886 F 5 -49.0138367 1.611281 F 6 -49.4419608 0.966933 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 4.720 bohr inter-image distance = 0.787 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 4.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.416412 eV activation energy (<-) = 0.416412 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4475332 1.270246 F 3 -49.2552658 1.404920 F 4 -49.0851556 1.144448 F 5 -49.2552524 1.404933 F 6 -49.4475313 1.270159 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 5.051 bohr inter-image distance = 0.842 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 5.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.212463 eV activation energy (<-) = 0.212463 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.3551676 2.334362 F 3 -49.3494449 1.813852 F 4 -49.2891047 0.273041 F 5 -49.3494450 1.813644 F 6 -49.3551733 2.334244 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 5.415 bohr inter-image distance = 0.903 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 7.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.8 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.309326 eV activation energy (<-) = 0.309326 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4632936 0.843270 F 3 -49.3388129 0.644250 F 4 -49.1922420 0.868255 F 5 -49.3388028 0.644294 F 6 -49.4632925 0.843178 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 5.104 bohr inter-image distance = 0.851 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 8.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8.8 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.258048 eV activation energy (<-) = 0.258049 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4700369 0.152299 F 3 -49.3626697 0.444404 F 4 -49.2435194 0.651383 F 5 -49.3626626 0.444442 F 6 -49.4700359 0.152280 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 5.153 bohr inter-image distance = 0.859 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 9.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.223949 eV activation energy (<-) = 0.223950 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4688421 0.342532 F 3 -49.3763938 0.367513 F 4 -49.2776181 0.412502 F 5 -49.3763885 0.367501 F 6 -49.4688408 0.342525 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 5.215 bohr inter-image distance = 0.869 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 9.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.4 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.219790 eV activation energy (<-) = 0.219791 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4707428 0.170911 F 3 -49.3718406 0.271172 F 4 -49.2817773 0.369401 F 5 -49.3718355 0.271172 F 6 -49.4707415 0.170914 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 5.215 bohr inter-image distance = 0.869 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 10.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.3 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.213889 eV activation energy (<-) = 0.213889 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4700575 0.049855 F 3 -49.3706682 0.177752 F 4 -49.2876788 0.294954 F 5 -49.3706631 0.177758 F 6 -49.4700562 0.049861 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 5.241 bohr inter-image distance = 0.873 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 11.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.2 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.4 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.205165 eV activation energy (<-) = 0.205166 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4688202 0.141150 F 3 -49.3705417 0.080860 F 4 -49.2964022 0.094286 F 5 -49.3705370 0.080861 F 6 -49.4688188 0.141147 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 5.294 bohr inter-image distance = 0.882 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 12.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13.3 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.204267 eV activation energy (<-) = 0.204268 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4685891 0.045472 F 3 -49.3702197 0.042450 F 4 -49.2973002 0.017308 F 5 -49.3702150 0.042447 F 6 -49.4685876 0.045472 F 7 -49.5015679 0.011781 T climbing image = 4 path length = 5.312 bohr inter-image distance = 0.885 bohr --------------------------------------------------------------------------- neb: convergence achieved in 13 iterations NEB : 13.26s CPU 13.44s WALL This run was terminated on: 11:58:35 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=