mirror of https://gitlab.com/QEF/q-e.git
666 lines
22 KiB
Plaintext
666 lines
22 KiB
Plaintext
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Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 11:58:51
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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: asymmetric_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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reading file 'asymmetric_H2+H.path'
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string_method = neb
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restart_mode = restart
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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 = manual
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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 = 0.0500 eV / A
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list of climbing images : 5,
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------------------------------ iteration 1 ------------------------------
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tcpu = 0.0 self-consistency for image 1
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tcpu = 0.3 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 = 1.0 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 = 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 = 1.5 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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tcpu = 1.7 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 (->) = 0.187402 eV
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activation energy (<-) = 0.187403 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 -49.4774313 0.115258 F
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3 -49.4007958 0.050805 F
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4 -49.3141653 0.072968 F
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5 -49.3141654 0.196812 F
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6 -49.4007958 0.050705 F
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7 -49.4774313 0.115262 F
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8 -49.5015679 0.011531 T
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path length = 5.307 bohr
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inter-image distance = 0.758 bohr
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------------------------------ iteration 2 ------------------------------
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tcpu = 2.0 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 = 2.1 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 = 2.3 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 = 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 = 2.6 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 = 2.8 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 (->) = 0.190765 eV
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activation energy (<-) = 0.190765 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 -49.4765058 0.025132 F
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3 -49.3988423 0.132047 F
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4 -49.3147707 0.053749 F
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5 -49.3108028 0.208557 F
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6 -49.3991542 0.129010 F
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7 -49.4764568 0.003500 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 3 ------------------------------
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tcpu = 3.0 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 = 3.1 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 = 3.3 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 = 3.5 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 = 3.6 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 = 3.8 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 (->) = 0.189921 eV
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activation energy (<-) = 0.189922 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 -49.4770222 0.025158 F
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3 -49.4008307 0.020992 F
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4 -49.3149270 0.065556 F
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5 -49.3116463 0.197580 F
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6 -49.3991648 0.040864 F
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7 -49.4769998 0.104481 F
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8 -49.5015679 0.011531 T
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path length = 5.310 bohr
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inter-image distance = 0.759 bohr
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broyden uphill step : history is reset
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------------------------------ iteration 4 ------------------------------
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tcpu = 3.9 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 = 4.1 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 = 4.3 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 = 4.4 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 = 4.6 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 = 4.8 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 (->) = 0.191421 eV
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activation energy (<-) = 0.191422 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 -49.4769142 0.008576 F
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3 -49.4009801 0.006154 F
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4 -49.3154522 0.099375 F
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5 -49.3101462 0.188340 F
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6 -49.3988696 0.160418 F
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7 -49.4765482 0.028095 F
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8 -49.5015679 0.011531 T
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path length = 5.314 bohr
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inter-image distance = 0.759 bohr
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------------------------------ iteration 5 ------------------------------
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tcpu = 4.9 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 = 5.1 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 = 5.3 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 = 5.5 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 = 5.7 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 = 5.9 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 (->) = 0.203739 eV
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activation energy (<-) = 0.203739 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 -49.4773737 0.009038 F
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3 -49.4018778 0.684068 F
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4 -49.3250947 0.341877 F
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5 -49.2978285 0.116934 F
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6 -49.3763771 0.294163 F
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7 -49.4749618 0.804306 F
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8 -49.5015679 0.011531 T
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path length = 5.356 bohr
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inter-image distance = 0.765 bohr
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------------------------------ iteration 6 ------------------------------
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tcpu = 6.1 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 = 6.2 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 = 6.4 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 = 6.6 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 = 6.9 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 = 7.1 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 (->) = 0.254251 eV
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activation energy (<-) = 0.254252 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 -49.4783667 0.691950 F
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3 -49.4164089 0.623502 F
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4 -49.3176122 1.179233 F
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5 -49.2473162 1.121026 F
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6 -49.3391617 0.128672 F
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7 -49.4623787 0.531302 F
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8 -49.5015679 0.011531 T
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path length = 5.490 bohr
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inter-image distance = 0.784 bohr
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------------------------------ iteration 7 ------------------------------
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tcpu = 7.3 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 = 7.4 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 = 7.6 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 = 7.8 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 = 8.1 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 = 8.3 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 (->) = 0.204328 eV
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activation energy (<-) = 0.204328 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 -49.4786694 0.258517 F
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3 -49.4117426 0.359951 F
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4 -49.3358145 0.455319 F
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5 -49.2972398 0.109600 F
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6 -49.3655824 0.081867 F
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7 -49.4685688 0.284287 F
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8 -49.5015679 0.011531 T
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path length = 5.345 bohr
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inter-image distance = 0.764 bohr
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------------------------------ iteration 8 ------------------------------
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tcpu = 8.5 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 (->) = 0.202431 eV
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activation energy (<-) = 0.202432 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 -49.4800381 0.233283 F
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3 -49.4169512 0.384993 F
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4 -49.3435716 0.320597 F
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5 -49.2991363 0.128773 F
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6 -49.3594883 0.085141 F
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7 -49.4653976 0.118930 F
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8 -49.5015679 0.011531 T
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path length = 5.339 bohr
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inter-image distance = 0.763 bohr
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------------------------------ iteration 9 ------------------------------
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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 = 9.7 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 = 9.9 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 = 10.1 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 = 10.3 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 = 10.4 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 (->) = 0.202202 eV
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activation energy (<-) = 0.202202 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 -49.4812666 0.227278 F
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3 -49.4219879 0.228826 F
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4 -49.3477668 0.105711 F
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5 -49.2993656 0.066756 F
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6 -49.3587641 0.026437 F
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7 -49.4644649 0.008653 F
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8 -49.5015679 0.011531 T
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path length = 5.325 bohr
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inter-image distance = 0.761 bohr
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------------------------------ iteration 10 ------------------------------
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tcpu = 10.6 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 = 10.8 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 = 11.0 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 = 11.2 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 = 11.3 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 = 11.5 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 (->) = 0.202757 eV
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activation energy (<-) = 0.202757 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 -49.4831528 0.071940 F
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3 -49.4271407 0.068159 F
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4 -49.3504937 0.022387 F
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5 -49.2988106 0.068305 F
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6 -49.3592178 0.077361 F
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7 -49.4641874 0.052885 F
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8 -49.5015679 0.011531 T
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path length = 5.319 bohr
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inter-image distance = 0.760 bohr
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------------------------------ iteration 11 ------------------------------
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tcpu = 11.6 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 = 11.8 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 = 12.0 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 = 12.1 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 = 12.3 self-consistency for image 6
|
|
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|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 12.4 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 (->) = 0.202924 eV
|
|
activation energy (<-) = 0.202925 eV
|
|
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|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4835683 0.029619 F
|
|
3 -49.4281476 0.006718 F
|
|
4 -49.3504380 0.014734 F
|
|
5 -49.2986434 0.057846 F
|
|
6 -49.3602372 0.051455 F
|
|
7 -49.4645006 0.055869 F
|
|
8 -49.5015679 0.011531 T
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|
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|
path length = 5.320 bohr
|
|
inter-image distance = 0.760 bohr
|
|
|
|
------------------------------ iteration 12 ------------------------------
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|
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 = 13.0 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 13.2 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 13.4 self-consistency for image 7
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.203014 eV
|
|
activation energy (<-) = 0.203014 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4834920 0.018787 F
|
|
3 -49.4276119 0.025756 F
|
|
4 -49.3499641 0.015305 F
|
|
5 -49.2985540 0.045772 F
|
|
6 -49.3607502 0.045474 F
|
|
7 -49.4649010 0.024392 F
|
|
8 -49.5015679 0.011531 T
|
|
|
|
path length = 5.322 bohr
|
|
inter-image distance = 0.760 bohr
|
|
|
|
---------------------------------------------------------------------------
|
|
|
|
|
|
neb: convergence achieved in 12 iterations
|
|
|
|
NEB : 13.35s CPU 13.53s WALL
|
|
|
|
|
|
This run was terminated on: 11:59: 5 8Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|