mirror of https://gitlab.com/QEF/q-e.git
1019 lines
34 KiB
Plaintext
1019 lines
34 KiB
Plaintext
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Program NEB v.6.1 (svn rev. 13369) starts on 26Aug2017 at 18:52:38
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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 & OpenMP), running on 2 processor cores
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Number of MPI processes: 1
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Threads/MPI process: 2
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parsing_file_name: Al001+H_bc3.in
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Reading input from pw_1.in
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Reading input from pw_2.in
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initial path length = 7.6525 bohr
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initial inter-image distance = 1.9131 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 = 5
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nstep_path = 50
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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 = 1.0000 a.u.
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k_max = 0.1000 a.u.
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k_min = 0.1000 a.u.
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suggested k_max = 0.6169 a.u.
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suggested k_min = 0.6169 a.u.
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path_thr = 0.0500 eV / A
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------------------------------ iteration 1 ------------------------------
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tcpu = 0.1 self-consistency for image 1
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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 = 28.7 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 = 41.8 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 = 57.7 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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activation energy (->) = 0.538553 eV
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activation energy (<-) = 0.538552 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.1734677 1.156662 F
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3 -688.7735726 1.066850 F
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4 -689.1734713 1.156602 F
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5 -689.3121245 0.019154 T
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path length = 7.653 bohr
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inter-image distance = 1.913 bohr
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------------------------------ iteration 2 ------------------------------
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tcpu = 68.2 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 = 73.9 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 = 78.5 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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activation energy (->) = 0.527115 eV
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activation energy (<-) = 0.527114 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.1868365 1.129210 F
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3 -688.7850108 1.058948 F
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4 -689.1868359 1.130034 F
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5 -689.3121245 0.019154 T
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path length = 7.653 bohr
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inter-image distance = 1.913 bohr
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------------------------------ iteration 3 ------------------------------
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tcpu = 84.2 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 = 95.4 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 = 107.1 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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activation energy (->) = 0.353705 eV
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activation energy (<-) = 0.353704 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3471031 0.518452 F
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3 -688.9584206 0.908082 F
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4 -689.3471733 0.518113 F
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5 -689.3121245 0.019154 T
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path length = 7.726 bohr
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inter-image distance = 1.932 bohr
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------------------------------ iteration 4 ------------------------------
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tcpu = 118.3 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 = 130.9 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 = 141.9 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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activation energy (->) = 0.207063 eV
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activation energy (<-) = 0.207062 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3565693 0.496148 F
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3 -689.1050629 0.712943 F
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4 -689.3564363 0.497794 F
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5 -689.3121245 0.019154 T
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path length = 7.919 bohr
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inter-image distance = 1.980 bohr
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------------------------------ iteration 5 ------------------------------
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tcpu = 154.6 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 = 161.7 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 = 168.7 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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activation energy (->) = 0.224583 eV
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activation energy (<-) = 0.224582 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3701027 0.275388 F
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3 -689.0875424 0.741033 F
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4 -689.3700393 0.277721 F
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5 -689.3121245 0.019154 T
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path length = 7.872 bohr
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inter-image distance = 1.968 bohr
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------------------------------ iteration 6 ------------------------------
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tcpu = 175.8 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 = 181.2 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 = 187.8 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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activation energy (->) = 0.213982 eV
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activation energy (<-) = 0.213981 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3674647 0.320988 F
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3 -689.0981432 0.723051 F
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4 -689.3673925 0.323061 F
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5 -689.3121245 0.019154 T
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path length = 7.881 bohr
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inter-image distance = 1.970 bohr
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------------------------------ iteration 7 ------------------------------
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tcpu = 193.3 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 = 198.2 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 = 203.1 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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activation energy (->) = 0.206700 eV
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activation energy (<-) = 0.206699 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3680205 0.315500 F
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3 -689.1054254 0.711470 F
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4 -689.3679605 0.316441 F
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5 -689.3121245 0.019154 T
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path length = 7.877 bohr
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inter-image distance = 1.969 bohr
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------------------------------ iteration 8 ------------------------------
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tcpu = 208.0 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 = 218.0 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 = 230.3 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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activation energy (->) = 0.071862 eV
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activation energy (<-) = 0.071861 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3709571 0.540570 F
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3 -689.2402635 0.377214 F
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4 -689.3709352 0.541281 F
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5 -689.3121245 0.019154 T
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path length = 7.997 bohr
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inter-image distance = 1.999 bohr
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------------------------------ iteration 9 ------------------------------
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tcpu = 240.3 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 = 3823.5 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 = 3834.5 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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activation energy (->) = 0.086055 eV
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activation energy (<-) = 0.086054 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3727686 0.386298 F
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3 -689.2260708 0.423582 F
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4 -689.3727610 0.386724 F
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5 -689.3121245 0.019154 T
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path length = 7.957 bohr
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inter-image distance = 1.989 bohr
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------------------------------ iteration 10 ------------------------------
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tcpu = 3840.5 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 = 3845.6 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 = 3851.8 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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activation energy (->) = 0.076306 eV
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activation energy (<-) = 0.076305 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3723243 0.423559 F
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3 -689.2358194 0.387281 F
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4 -689.3723091 0.424048 F
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5 -689.3121245 0.019154 T
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path length = 7.983 bohr
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inter-image distance = 1.996 bohr
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------------------------------ iteration 11 ------------------------------
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tcpu = 3856.8 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 = 3861.7 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 = 3866.7 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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activation energy (->) = 0.077648 eV
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activation energy (<-) = 0.077647 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3729626 0.365496 F
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3 -689.2344779 0.392248 F
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4 -689.3729517 0.365896 F
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5 -689.3121245 0.019154 T
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path length = 7.979 bohr
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inter-image distance = 1.995 bohr
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------------------------------ iteration 12 ------------------------------
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tcpu = 3871.6 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 = 3876.2 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 = 3882.7 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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activation energy (->) = 0.073249 eV
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activation energy (<-) = 0.073248 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3738934 0.274705 F
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3 -689.2388763 0.376396 F
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4 -689.3738819 0.274888 F
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5 -689.3121245 0.019154 T
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path length = 7.991 bohr
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inter-image distance = 1.998 bohr
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------------------------------ iteration 13 ------------------------------
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tcpu = 3887.3 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 = 3895.6 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 = 3904.9 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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activation energy (->) = 0.057059 eV
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activation energy (<-) = 0.057058 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3769667 0.088854 F
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3 -689.2550669 0.304839 F
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4 -689.3769640 0.089380 F
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5 -689.3121245 0.019154 T
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path length = 8.047 bohr
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inter-image distance = 2.012 bohr
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------------------------------ iteration 14 ------------------------------
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tcpu = 3913.3 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 = 3918.4 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 = 3923.7 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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activation energy (->) = 0.055826 eV
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activation energy (<-) = 0.055825 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3771785 0.092897 F
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3 -689.2562998 0.293133 F
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4 -689.3771758 0.093225 F
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5 -689.3121245 0.019154 T
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path length = 8.052 bohr
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inter-image distance = 2.013 bohr
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------------------------------ iteration 15 ------------------------------
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tcpu = 3928.9 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 = 3933.1 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 = 3938.2 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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activation energy (->) = 0.056306 eV
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activation energy (<-) = 0.056305 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3121255 0.019784 T
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2 -689.3770763 0.074267 F
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3 -689.2558194 0.302188 F
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4 -689.3770722 0.074490 F
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5 -689.3121245 0.019154 T
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path length = 8.050 bohr
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inter-image distance = 2.013 bohr
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------------------------------ iteration 16 ------------------------------
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tcpu = 3942.4 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 = 3946.8 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 = 3952.1 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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activation energy (->) = 0.054792 eV
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activation energy (<-) = 0.054791 eV
|
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|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3771042 0.074376 F
|
|
3 -689.2573340 0.285372 F
|
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4 -689.3771006 0.074503 F
|
|
5 -689.3121245 0.019154 T
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path length = 8.057 bohr
|
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inter-image distance = 2.014 bohr
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------------------------------ iteration 17 ------------------------------
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tcpu = 3956.5 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 = 3962.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
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tcpu = 3968.7 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.047756 eV
|
|
activation energy (<-) = 0.047755 eV
|
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image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
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2 -689.3757481 0.191988 F
|
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3 -689.2643699 0.246895 F
|
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4 -689.3757445 0.192714 F
|
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5 -689.3121245 0.019154 T
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path length = 8.090 bohr
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inter-image distance = 2.022 bohr
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------------------------------ iteration 18 ------------------------------
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tcpu = 3974.6 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 = 3979.0 self-consistency for image 3
|
|
|
|
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 = 3984.0 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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|
|
activation energy (->) = 0.048380 eV
|
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activation energy (<-) = 0.048379 eV
|
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image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
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2 -689.3761133 0.159995 F
|
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3 -689.2637453 0.251514 F
|
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4 -689.3761103 0.160523 F
|
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5 -689.3121245 0.019154 T
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path length = 8.087 bohr
|
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inter-image distance = 2.022 bohr
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------------------------------ iteration 19 ------------------------------
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tcpu = 3988.3 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 = 3994.1 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4000.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.054047 eV
|
|
activation energy (<-) = 0.054046 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3771792 0.070703 F
|
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3 -689.2580784 0.289250 F
|
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4 -689.3771760 0.070819 F
|
|
5 -689.3121245 0.019154 T
|
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|
path length = 8.060 bohr
|
|
inter-image distance = 2.015 bohr
|
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|
|
------------------------------ iteration 20 ------------------------------
|
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|
|
tcpu = 4005.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4011.0 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4016.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.049804 eV
|
|
activation energy (<-) = 0.049803 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3766524 0.097504 F
|
|
3 -689.2623220 0.261793 F
|
|
4 -689.3766497 0.097776 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
path length = 8.080 bohr
|
|
inter-image distance = 2.020 bohr
|
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|
|
------------------------------ iteration 21 ------------------------------
|
|
|
|
tcpu = 4021.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4025.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4030.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.049266 eV
|
|
activation energy (<-) = 0.049265 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3767715 0.085644 F
|
|
3 -689.2628592 0.259439 F
|
|
4 -689.3767688 0.085846 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
path length = 8.082 bohr
|
|
inter-image distance = 2.021 bohr
|
|
|
|
------------------------------ iteration 22 ------------------------------
|
|
|
|
tcpu = 4033.5 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4039.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4048.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.042718 eV
|
|
activation energy (<-) = 0.042717 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3779782 0.041626 F
|
|
3 -689.2694080 0.213134 F
|
|
4 -689.3779784 0.042058 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
path length = 8.123 bohr
|
|
inter-image distance = 2.031 bohr
|
|
|
|
------------------------------ iteration 23 ------------------------------
|
|
|
|
tcpu = 4053.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4058.6 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4064.6 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.039490 eV
|
|
activation energy (<-) = 0.039489 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3785142 0.105881 F
|
|
3 -689.2726356 0.185707 F
|
|
4 -689.3785174 0.106601 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
path length = 8.149 bohr
|
|
inter-image distance = 2.037 bohr
|
|
|
|
------------------------------ iteration 24 ------------------------------
|
|
|
|
tcpu = 4069.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4072.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4075.6 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.039495 eV
|
|
activation energy (<-) = 0.039494 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3784435 0.087954 F
|
|
3 -689.2726306 0.187052 F
|
|
4 -689.3784461 0.088453 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
path length = 8.149 bohr
|
|
inter-image distance = 2.037 bohr
|
|
|
|
------------------------------ iteration 25 ------------------------------
|
|
|
|
tcpu = 4079.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4082.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4086.7 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.039654 eV
|
|
activation energy (<-) = 0.039653 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3783369 0.068575 F
|
|
3 -689.2724713 0.188567 F
|
|
4 -689.3783386 0.068958 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
path length = 8.147 bohr
|
|
inter-image distance = 2.037 bohr
|
|
|
|
------------------------------ iteration 26 ------------------------------
|
|
|
|
tcpu = 4090.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4094.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4099.7 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.039030 eV
|
|
activation energy (<-) = 0.039029 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3781976 0.035328 F
|
|
3 -689.2730955 0.180066 F
|
|
4 -689.3781982 0.035445 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
path length = 8.152 bohr
|
|
inter-image distance = 2.038 bohr
|
|
|
|
------------------------------ iteration 27 ------------------------------
|
|
|
|
tcpu = 4104.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4108.8 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4115.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.037879 eV
|
|
activation energy (<-) = 0.037878 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3778959 0.026928 F
|
|
3 -689.2742462 0.170647 F
|
|
4 -689.3778941 0.026996 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
path length = 8.162 bohr
|
|
inter-image distance = 2.041 bohr
|
|
|
|
broyden uphill step : history is reset
|
|
|
|
|
|
------------------------------ iteration 28 ------------------------------
|
|
|
|
tcpu = 4119.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4122.8 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4127.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.037618 eV
|
|
activation energy (<-) = 0.037617 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3948265 0.027557 F
|
|
3 -689.2745077 0.166025 F
|
|
4 -689.3948650 0.027685 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
path length = 8.165 bohr
|
|
inter-image distance = 2.041 bohr
|
|
|
|
------------------------------ iteration 29 ------------------------------
|
|
|
|
tcpu = 4130.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4136.6 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4145.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.030019 eV
|
|
activation energy (<-) = 0.030018 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3783955 0.031230 F
|
|
3 -689.2821070 0.067257 F
|
|
4 -689.3784001 0.030471 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
path length = 8.275 bohr
|
|
inter-image distance = 2.069 bohr
|
|
|
|
------------------------------ iteration 30 ------------------------------
|
|
|
|
tcpu = 4152.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4158.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4169.0 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.028093 eV
|
|
activation energy (<-) = 0.028092 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3787205 0.044603 F
|
|
3 -689.2840327 0.014566 F
|
|
4 -689.3787265 0.043331 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
path length = 8.374 bohr
|
|
inter-image distance = 2.093 bohr
|
|
|
|
---------------------------------------------------------------------------
|
|
|
|
|
|
neb: convergence achieved in 30 iterations
|
|
|
|
NEB : 0h12m CPU 1h 9m WALL
|
|
|
|
|
|
This run was terminated on: 20: 2:13 26Aug2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|