mirror of https://gitlab.com/QEF/q-e.git
711 lines
24 KiB
Plaintext
711 lines
24 KiB
Plaintext
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Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 11:58:35
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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parsing_file_name: symmetric_H2+H.in
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Reading input from pw_1.in
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Warning: card &IONS ignored
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Warning: card / ignored
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file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
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Reading input from pw_2.in
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Warning: card &IONS ignored
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Warning: card / ignored
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file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
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initial path length = 4.2553 bohr
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initial inter-image distance = 0.6079 bohr
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string_method = neb
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restart_mode = from_scratch
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opt_scheme = broyden
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num_of_images = 8
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nstep_path = 20
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CI_scheme = no-CI
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first_last_opt = F
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use_freezing = F
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ds = 2.0000 a.u.
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k_max = 0.3000 a.u.
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k_min = 0.2000 a.u.
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suggested k_max = 0.1542 a.u.
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suggested k_min = 0.1028 a.u.
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path_thr = 0.2000 eV / A
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------------------------------ iteration 1 ------------------------------
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tcpu = 0.0 self-consistency for image 1
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tcpu = 0.2 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 0.5 self-consistency for image 3
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 0.7 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 0.9 self-consistency for image 5
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 1.2 self-consistency for image 6
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 1.4 self-consistency for image 7
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 1.6 self-consistency for image 8
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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activation energy (->) = 1.626991 eV
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activation energy (<-) = 1.626991 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015676 0.013574 T
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2 -49.1101137 1.835292 F
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3 -48.4128662 2.249256 F
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4 -47.8745770 1.873409 F
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5 -47.8745770 1.873379 F
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6 -48.4128662 2.249252 F
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7 -49.1101137 1.835355 F
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8 -49.5015679 0.011531 T
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path length = 4.255 bohr
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inter-image distance = 0.608 bohr
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------------------------------ iteration 2 ------------------------------
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tcpu = 1.8 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 2.0 self-consistency for image 3
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 2.2 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 2.5 self-consistency for image 5
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 2.7 self-consistency for image 6
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 3.0 self-consistency for image 7
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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activation energy (->) = 1.385556 eV
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activation energy (<-) = 1.385557 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015676 0.013574 T
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2 -49.2214825 1.451926 F
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3 -48.6082636 1.970485 F
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4 -48.1160154 1.928506 F
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5 -48.1160112 1.928496 F
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6 -48.6082630 1.970490 F
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7 -49.2214891 1.451909 F
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8 -49.5015679 0.011531 T
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path length = 4.295 bohr
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inter-image distance = 0.614 bohr
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------------------------------ iteration 3 ------------------------------
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tcpu = 3.2 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 3.4 self-consistency for image 3
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 3.6 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 3.8 self-consistency for image 5
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 4.0 self-consistency for image 6
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 4.2 self-consistency for image 7
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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activation energy (->) = 1.058248 eV
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activation energy (<-) = 1.058249 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015676 0.013574 T
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2 -49.3736484 1.177696 F
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3 -48.8763138 1.635264 F
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4 -48.4433200 1.701436 F
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5 -48.4433192 1.701429 F
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6 -48.8763100 1.635241 F
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7 -49.3736493 1.177687 F
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8 -49.5015679 0.011531 T
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path length = 4.449 bohr
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inter-image distance = 0.636 bohr
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------------------------------ iteration 4 ------------------------------
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tcpu = 4.4 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 4.7 self-consistency for image 3
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 4.9 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 5.1 self-consistency for image 5
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 5.3 self-consistency for image 6
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 5.5 self-consistency for image 7
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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activation energy (->) = 0.729931 eV
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activation energy (<-) = 0.729931 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015676 0.013574 T
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2 -49.4648057 0.703108 F
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3 -49.1209319 1.468041 F
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4 -48.7716371 1.582528 F
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5 -48.7716380 1.582510 F
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6 -49.1209289 1.468071 F
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7 -49.4648049 0.703126 F
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8 -49.5015679 0.011531 T
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path length = 4.688 bohr
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inter-image distance = 0.670 bohr
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------------------------------ iteration 5 ------------------------------
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tcpu = 5.8 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 6.0 self-consistency for image 3
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 6.2 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 6.4 self-consistency for image 5
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 6.6 self-consistency for image 6
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 6.9 self-consistency for image 7
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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activation energy (->) = 0.437259 eV
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activation energy (<-) = 0.437260 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015676 0.013574 T
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2 -49.4604170 0.963635 F
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3 -49.3093386 1.228548 F
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4 -49.0643083 1.312488 F
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5 -49.0643100 1.312464 F
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6 -49.3093371 1.228571 F
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7 -49.4604185 0.963623 F
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8 -49.5015679 0.011531 T
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path length = 4.984 bohr
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inter-image distance = 0.712 bohr
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------------------------------ iteration 6 ------------------------------
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tcpu = 7.1 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 7.3 self-consistency for image 3
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 7.5 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 7.7 self-consistency for image 5
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 7.9 self-consistency for image 6
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 8.1 self-consistency for image 7
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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activation energy (->) = 0.230895 eV
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activation energy (<-) = 0.230895 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015676 0.013574 T
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2 -49.3750525 2.171438 F
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3 -49.3809302 1.350967 F
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4 -49.2706726 0.882107 F
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5 -49.2706738 0.882086 F
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6 -49.3809305 1.350919 F
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7 -49.3750575 2.171343 F
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8 -49.5015679 0.011531 T
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path length = 5.311 bohr
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inter-image distance = 0.759 bohr
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------------------------------ iteration 7 ------------------------------
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tcpu = 8.4 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 8.6 self-consistency for image 3
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 8.8 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 9.0 self-consistency for image 5
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 9.2 self-consistency for image 6
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 9.4 self-consistency for image 7
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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activation energy (->) = 0.298851 eV
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activation energy (<-) = 0.298852 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015676 0.013574 T
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2 -49.4724985 0.651254 F
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3 -49.3807652 0.581606 F
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4 -49.2027164 1.053198 F
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5 -49.2027175 1.053177 F
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6 -49.3807647 0.581629 F
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7 -49.4724986 0.651248 F
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8 -49.5015679 0.011531 T
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path length = 5.080 bohr
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inter-image distance = 0.726 bohr
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------------------------------ iteration 8 ------------------------------
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tcpu = 9.6 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 9.8 self-consistency for image 3
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 10.0 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 10.2 self-consistency for image 5
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 10.5 self-consistency for image 6
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 10.7 self-consistency for image 7
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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activation energy (->) = 0.225918 eV
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activation energy (<-) = 0.225918 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015676 0.013574 T
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2 -49.4763149 0.242196 F
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3 -49.3998391 0.170199 F
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4 -49.2756496 0.682790 F
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5 -49.2756499 0.682788 F
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6 -49.3998392 0.170196 F
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7 -49.4763151 0.242176 F
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8 -49.5015679 0.011531 T
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path length = 5.183 bohr
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inter-image distance = 0.740 bohr
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------------------------------ iteration 9 ------------------------------
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tcpu = 10.9 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 11.0 self-consistency for image 3
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 11.2 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 11.4 self-consistency for image 5
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 11.6 self-consistency for image 6
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 11.8 self-consistency for image 7
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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activation energy (->) = 0.196783 eV
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activation energy (<-) = 0.196783 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015676 0.013574 T
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2 -49.4770154 0.212119 F
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3 -49.4056314 0.225686 F
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4 -49.3047847 0.385335 F
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5 -49.3047848 0.385333 F
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6 -49.4056314 0.225680 F
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7 -49.4770155 0.212113 F
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8 -49.5015679 0.011531 T
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path length = 5.247 bohr
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inter-image distance = 0.750 bohr
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------------------------------ iteration 10 ------------------------------
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tcpu = 12.0 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 12.2 self-consistency for image 3
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 12.3 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 12.5 self-consistency for image 5
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 12.7 self-consistency for image 6
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 12.9 self-consistency for image 7
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
|
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activation energy (->) = 0.189994 eV
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activation energy (<-) = 0.189994 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015676 0.013574 T
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2 -49.4783276 0.149106 F
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3 -49.4032537 0.148887 F
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4 -49.3115739 0.306076 F
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5 -49.3115739 0.306077 F
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6 -49.4032538 0.148886 F
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7 -49.4783276 0.149103 F
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8 -49.5015679 0.011531 T
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path length = 5.262 bohr
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inter-image distance = 0.752 bohr
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------------------------------ iteration 11 ------------------------------
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tcpu = 13.0 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 13.2 self-consistency for image 3
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 13.4 self-consistency for image 4
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|
Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 13.5 self-consistency for image 5
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 13.7 self-consistency for image 6
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|
|
|
Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
|
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tcpu = 13.9 self-consistency for image 7
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|
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|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.191357 eV
|
|
activation energy (<-) = 0.191357 eV
|
|
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|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4777074 0.019111 F
|
|
3 -49.4031069 0.193539 F
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4 -49.3102111 0.269739 F
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5 -49.3102111 0.269738 F
|
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6 -49.4031070 0.193537 F
|
|
7 -49.4777074 0.019110 F
|
|
8 -49.5015679 0.011531 T
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path length = 5.268 bohr
|
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inter-image distance = 0.753 bohr
|
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|
|
------------------------------ iteration 12 ------------------------------
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tcpu = 14.1 self-consistency for image 2
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Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 14.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 14.5 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 14.7 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 14.9 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 15.1 self-consistency for image 7
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.373240 eV
|
|
activation energy (<-) = 0.373241 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4461409 1.127157 F
|
|
3 -49.3767069 0.464591 F
|
|
4 -49.1283272 2.101458 F
|
|
5 -49.1283272 2.101454 F
|
|
6 -49.3767070 0.464587 F
|
|
7 -49.4461430 1.127108 F
|
|
8 -49.5015679 0.011531 T
|
|
|
|
path length = 5.754 bohr
|
|
inter-image distance = 0.822 bohr
|
|
|
|
------------------------------ iteration 13 ------------------------------
|
|
|
|
tcpu = 15.3 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 15.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 15.7 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 15.9 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 16.2 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 16.4 self-consistency for image 7
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.187402 eV
|
|
activation energy (<-) = 0.187402 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4774313 0.115238 F
|
|
3 -49.4007959 0.050326 F
|
|
4 -49.3141654 0.072982 F
|
|
5 -49.3141655 0.072983 F
|
|
6 -49.4007959 0.050327 F
|
|
7 -49.4774313 0.115238 F
|
|
8 -49.5015679 0.011531 T
|
|
|
|
path length = 5.307 bohr
|
|
inter-image distance = 0.758 bohr
|
|
|
|
---------------------------------------------------------------------------
|
|
|
|
|
|
neb: convergence achieved in 13 iterations
|
|
|
|
NEB : 16.36s CPU 16.59s WALL
|
|
|
|
|
|
This run was terminated on: 11:58:51 8Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|