mirror of https://gitlab.com/QEF/q-e.git
1181 lines
42 KiB
Plaintext
1181 lines
42 KiB
Plaintext
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Program NEB v.6.1 (svn rev. 13369) starts on 26Aug2017 at 20:13: 4
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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_fcp1.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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target Fermi energy = -5.0239 eV
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Fermi_thr = 0.0136 V
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------------------------------ iteration 1 ------------------------------
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tcpu = 0.0 self-consistency for image 1
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tcpu = 10.5 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 = 23.0 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 = 35.5 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 = 48.1 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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activation energy (->) = 0.538615 eV
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activation energy (<-) = 0.538828 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.1787065 1.169271 F
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3 -688.7788696 1.080972 F
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4 -689.1787923 1.169426 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
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2 -4.955136 -0.068806 0.021865
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3 -4.958921 -0.065021 0.021975
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4 -4.959283 -0.064660 0.022085
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5 -5.011804 -0.012139 0.022195
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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 = 57.6 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 = 63.3 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 = 68.1 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 (->) = 0.526801 eV
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activation energy (<-) = 0.527014 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.1924120 1.146209 F
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3 -688.7906838 1.074644 F
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4 -689.1925090 1.146207 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
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2 -4.956056 -0.067886 0.022371
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3 -4.961138 -0.062805 0.022453
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4 -4.960343 -0.063600 0.022560
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5 -5.011804 -0.012139 0.022195
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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 = 73.7 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 = 85.0 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 = 97.0 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 (->) = 0.352374 eV
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activation energy (<-) = 0.352588 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.3537815 0.529251 F
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3 -688.9651103 0.924400 F
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4 -689.3538527 0.528533 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
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2 -4.891990 -0.131953 0.024421
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3 -4.892570 -0.131372 0.024350
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4 -4.894945 -0.128998 0.024481
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5 -5.011804 -0.012139 0.022195
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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 = 108.2 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 = 120.2 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 = 130.9 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 (->) = 0.207575 eV
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activation energy (<-) = 0.207788 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.3610949 0.492339 F
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3 -689.1099096 0.722628 F
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4 -689.3612502 0.491436 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
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2 -4.715116 -0.308826 0.020435
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3 -4.715353 -0.308590 0.020715
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4 -4.722501 -0.301442 0.020692
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5 -5.011804 -0.012139 0.022195
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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 = 143.6 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 = 151.2 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 = 158.8 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 (->) = 0.220109 eV
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activation energy (<-) = 0.220323 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.3778870 0.278575 F
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3 -689.0973754 0.750283 F
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4 -689.3778658 0.278398 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
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2 -4.890864 -0.133078 0.027395
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3 -4.876508 -0.147434 0.027045
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4 -4.889829 -0.134114 0.027316
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5 -5.011804 -0.012139 0.022195
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path length = 7.875 bohr
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inter-image distance = 1.969 bohr
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------------------------------ iteration 6 ------------------------------
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tcpu = 166.4 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 = 171.9 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 = 178.5 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 (->) = 0.206534 eV
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activation energy (<-) = 0.206747 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.3777221 0.326368 F
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3 -689.1109511 0.736931 F
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4 -689.3777042 0.328108 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
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2 -4.978902 -0.045041 0.031415
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3 -4.970643 -0.053299 0.031499
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4 -4.978299 -0.045643 0.031368
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5 -5.011804 -0.012139 0.022195
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path length = 7.884 bohr
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inter-image distance = 1.971 bohr
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------------------------------ iteration 7 ------------------------------
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tcpu = 184.1 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 = 189.1 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 = 194.1 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 (->) = 0.197793 eV
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activation energy (<-) = 0.198006 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.3793931 0.315015 F
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3 -689.1196919 0.723279 F
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4 -689.3793801 0.314761 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
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2 -5.015200 -0.008742 0.032776
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3 -5.006428 -0.017514 0.033109
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4 -5.014563 -0.009379 0.032746
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5 -5.011804 -0.012139 0.022195
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path length = 7.880 bohr
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inter-image distance = 1.970 bohr
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------------------------------ iteration 8 ------------------------------
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tcpu = 199.2 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 = 209.0 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 = 221.5 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 (->) = 0.071431 eV
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activation energy (<-) = 0.071644 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.3844472 0.472793 F
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3 -689.2460541 0.408462 F
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4 -689.3844418 0.472905 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
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2 -5.070379 0.046436 0.033040
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3 -4.932177 -0.091766 0.033638
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4 -5.070334 0.046391 0.033030
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5 -5.011804 -0.012139 0.022195
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path length = 7.975 bohr
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inter-image distance = 1.994 bohr
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------------------------------ iteration 9 ------------------------------
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tcpu = 231.3 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 = 236.1 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 = 242.1 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 (->) = 0.075787 eV
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activation energy (<-) = 0.076000 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.3849683 0.392214 F
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3 -689.2416980 0.422564 F
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4 -689.3849457 0.392271 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
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2 -5.057880 0.033938 0.032818
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3 -4.923388 -0.100555 0.032984
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4 -5.057286 0.033344 0.032794
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5 -5.011804 -0.012139 0.022195
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path length = 7.965 bohr
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inter-image distance = 1.991 bohr
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------------------------------ iteration 10 ------------------------------
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tcpu = 246.9 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 = 252.5 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 = 259.2 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 (->) = 0.066815 eV
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activation energy (<-) = 0.067028 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.3843791 0.418616 F
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3 -689.2506699 0.399607 F
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4 -689.3843571 0.418631 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
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2 -5.048285 0.024342 0.032214
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3 -4.990044 -0.033898 0.036021
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4 -5.047741 0.023799 0.032192
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5 -5.011804 -0.012139 0.022195
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path length = 7.982 bohr
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inter-image distance = 1.996 bohr
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------------------------------ iteration 11 ------------------------------
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tcpu = 264.9 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 = 269.5 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 = 274.9 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 (->) = 0.063270 eV
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activation energy (<-) = 0.063483 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.3844360 0.353704 F
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3 -689.2542153 0.386233 F
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4 -689.3844303 0.353706 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
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2 -5.025950 0.002008 0.031479
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3 -5.013851 -0.010092 0.037045
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4 -5.025951 0.002008 0.031473
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5 -5.011804 -0.012139 0.022195
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path length = 7.990 bohr
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inter-image distance = 1.997 bohr
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------------------------------ iteration 12 ------------------------------
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tcpu = 279.5 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 = 287.6 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 = 299.0 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 (->) = 0.023727 eV
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activation energy (<-) = 0.023940 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3174848 0.031966 T
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2 -689.3858793 0.375107 F
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3 -689.2937577 0.136587 F
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4 -689.3858638 0.375413 F
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5 -689.3176980 0.031467 T
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image Fermi energy (eV) error (V) tot_charge
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1 -5.000991 -0.022952 0.021755
|
|
2 -4.997237 -0.026706 0.031418
|
|
3 -4.982169 -0.041774 0.037350
|
|
4 -4.996771 -0.027171 0.031412
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.223 bohr
|
|
inter-image distance = 2.056 bohr
|
|
|
|
------------------------------ iteration 13 ------------------------------
|
|
|
|
tcpu = 307.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 313.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 323.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.034079 eV
|
|
activation energy (<-) = 0.034292 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3874885 0.135663 F
|
|
3 -689.2834058 0.231291 F
|
|
4 -689.3874403 0.135510 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.011439 -0.012504 0.031475
|
|
3 -4.985397 -0.038545 0.036948
|
|
4 -5.009935 -0.014008 0.031469
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.120 bohr
|
|
inter-image distance = 2.030 bohr
|
|
|
|
------------------------------ iteration 14 ------------------------------
|
|
|
|
tcpu = 330.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 335.1 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 341.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033154 eV
|
|
activation energy (<-) = 0.033367 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3877982 0.120764 F
|
|
3 -689.2843311 0.215808 F
|
|
4 -689.3877957 0.121020 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.009842 -0.014101 0.031524
|
|
3 -4.954025 -0.069917 0.035784
|
|
4 -5.009763 -0.014180 0.031529
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.134 bohr
|
|
inter-image distance = 2.034 bohr
|
|
|
|
------------------------------ iteration 15 ------------------------------
|
|
|
|
tcpu = 346.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 350.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 353.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.031218 eV
|
|
activation energy (<-) = 0.031431 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3876839 0.118934 F
|
|
3 -689.2862669 0.222144 F
|
|
4 -689.3876910 0.118829 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.000106 -0.023837 0.031098
|
|
3 -5.010796 -0.013146 0.037896
|
|
4 -5.000317 -0.023626 0.031101
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.132 bohr
|
|
inter-image distance = 2.033 bohr
|
|
|
|
------------------------------ iteration 16 ------------------------------
|
|
|
|
tcpu = 357.3 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 361.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 367.0 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.030233 eV
|
|
activation energy (<-) = 0.030446 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3885625 0.111179 F
|
|
3 -689.2872516 0.210231 F
|
|
4 -689.3885634 0.110778 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.014593 -0.009349 0.031818
|
|
3 -5.015896 -0.008047 0.038293
|
|
4 -5.014634 -0.009309 0.031814
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.137 bohr
|
|
inter-image distance = 2.034 bohr
|
|
|
|
------------------------------ iteration 17 ------------------------------
|
|
|
|
tcpu = 371.1 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 376.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 382.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.026367 eV
|
|
activation energy (<-) = 0.026580 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3891086 0.056512 F
|
|
3 -689.2911181 0.177133 F
|
|
4 -689.3891085 0.057407 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.014133 -0.009809 0.032101
|
|
3 -5.016742 -0.007201 0.038536
|
|
4 -5.014185 -0.009758 0.032095
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.161 bohr
|
|
inter-image distance = 2.040 bohr
|
|
|
|
------------------------------ iteration 18 ------------------------------
|
|
|
|
tcpu = 387.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 391.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 397.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.025720 eV
|
|
activation energy (<-) = 0.025934 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3888602 0.062858 F
|
|
3 -689.2917644 0.173228 F
|
|
4 -689.3888542 0.062965 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.007640 -0.016303 0.031805
|
|
3 -5.020199 -0.003744 0.038754
|
|
4 -5.007476 -0.016467 0.031801
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.166 bohr
|
|
inter-image distance = 2.041 bohr
|
|
|
|
broyden uphill step : history is reset
|
|
|
|
|
|
------------------------------ iteration 19 ------------------------------
|
|
|
|
tcpu = 401.3 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 405.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 410.5 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.025294 eV
|
|
activation energy (<-) = 0.025507 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3893046 0.057713 F
|
|
3 -689.2921912 0.168430 F
|
|
4 -689.3893040 0.057886 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.019394 -0.004548 0.032297
|
|
3 -5.024120 0.000178 0.038867
|
|
4 -5.019425 -0.004518 0.032298
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.168 bohr
|
|
inter-image distance = 2.042 bohr
|
|
|
|
------------------------------ iteration 20 ------------------------------
|
|
|
|
tcpu = 414.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 419.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 426.5 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.020200 eV
|
|
activation energy (<-) = 0.020413 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3905452 0.037424 F
|
|
3 -689.2972849 0.107791 F
|
|
4 -689.3905520 0.037838 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.015722 -0.008221 0.032434
|
|
3 -5.018744 -0.005199 0.038862
|
|
4 -5.015840 -0.008102 0.032435
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.232 bohr
|
|
inter-image distance = 2.058 bohr
|
|
|
|
------------------------------ iteration 21 ------------------------------
|
|
|
|
tcpu = 431.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 436.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 442.6 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.019358 eV
|
|
activation energy (<-) = 0.019572 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3906331 0.051856 F
|
|
3 -689.2981265 0.092641 F
|
|
4 -689.3906403 0.052275 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.010676 -0.013266 0.032186
|
|
3 -5.014923 -0.009020 0.038867
|
|
4 -5.010796 -0.013147 0.032190
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.249 bohr
|
|
inter-image distance = 2.062 bohr
|
|
|
|
------------------------------ iteration 22 ------------------------------
|
|
|
|
tcpu = 447.7 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 450.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 455.5 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.018872 eV
|
|
activation energy (<-) = 0.019085 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.4308038 0.050104 F
|
|
3 -689.2986132 0.082848 F
|
|
4 -689.4308471 0.050507 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.021659 -0.002284 0.032587
|
|
3 -5.018784 -0.005159 0.038855
|
|
4 -5.021623 -0.002320 0.032587
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.256 bohr
|
|
inter-image distance = 2.064 bohr
|
|
|
|
------------------------------ iteration 23 ------------------------------
|
|
|
|
tcpu = 458.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 461.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 467.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.018441 eV
|
|
activation energy (<-) = 0.018654 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3908150 0.038300 F
|
|
3 -689.2990439 0.075993 F
|
|
4 -689.3908182 0.038591 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.016643 -0.007299 0.032656
|
|
3 -5.016570 -0.007373 0.038839
|
|
4 -5.016661 -0.007281 0.032657
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.266 bohr
|
|
inter-image distance = 2.067 bohr
|
|
|
|
------------------------------ iteration 24 ------------------------------
|
|
|
|
tcpu = 471.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 474.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 479.7 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.018130 eV
|
|
activation energy (<-) = 0.018343 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3907307 0.028148 F
|
|
3 -689.2993549 0.069071 F
|
|
4 -689.3907271 0.028437 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.015877 -0.008065 0.032555
|
|
3 -5.018656 -0.005287 0.038891
|
|
4 -5.015703 -0.008240 0.032554
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.271 bohr
|
|
inter-image distance = 2.068 bohr
|
|
|
|
------------------------------ iteration 25 ------------------------------
|
|
|
|
tcpu = 482.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 487.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 495.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.016691 eV
|
|
activation energy (<-) = 0.016904 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3903660 0.057499 F
|
|
3 -689.3007940 0.033665 F
|
|
4 -689.3903588 0.057947 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.023449 -0.000494 0.032799
|
|
3 -5.017287 -0.006656 0.039023
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|
4 -5.023487 -0.000456 0.032803
|
|
5 -5.011804 -0.012139 0.022195
|
|
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path length = 8.316 bohr
|
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inter-image distance = 2.079 bohr
|
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|
------------------------------ iteration 26 ------------------------------
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tcpu = 499.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 504.1 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 511.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.016481 eV
|
|
activation energy (<-) = 0.016694 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3899980 0.101055 F
|
|
3 -689.3010040 0.007541 F
|
|
4 -689.3899795 0.101843 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.022546 -0.001396 0.032814
|
|
3 -5.010176 -0.013767 0.038822
|
|
4 -5.022505 -0.001437 0.032817
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.346 bohr
|
|
inter-image distance = 2.086 bohr
|
|
|
|
------------------------------ iteration 27 ------------------------------
|
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|
|
tcpu = 515.4 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 518.9 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 524.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.016111 eV
|
|
activation energy (<-) = 0.016324 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3902033 0.077030 F
|
|
3 -689.3013741 0.013983 F
|
|
4 -689.3901955 0.077633 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.021502 -0.002441 0.032791
|
|
3 -5.022897 -0.001046 0.039212
|
|
4 -5.021616 -0.002327 0.032797
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.335 bohr
|
|
inter-image distance = 2.084 bohr
|
|
|
|
------------------------------ iteration 28 ------------------------------
|
|
|
|
tcpu = 528.5 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 532.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 538.5 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.016391 eV
|
|
activation energy (<-) = 0.016604 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3174848 0.031966 T
|
|
2 -689.3906707 0.032914 F
|
|
3 -689.3010935 0.027728 F
|
|
4 -689.3906713 0.033143 F
|
|
5 -689.3176980 0.031467 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -5.000991 -0.022952 0.021755
|
|
2 -5.023002 -0.000941 0.032845
|
|
3 -5.023822 -0.000121 0.039243
|
|
4 -5.023135 -0.000807 0.032849
|
|
5 -5.011804 -0.012139 0.022195
|
|
|
|
path length = 8.319 bohr
|
|
inter-image distance = 2.080 bohr
|
|
|
|
---------------------------------------------------------------------------
|
|
|
|
|
|
neb: convergence achieved in 28 iterations
|
|
|
|
NEB : 10m54.33s CPU 9m 2.80s WALL
|
|
|
|
|
|
This run was terminated on: 20:22: 7 26Aug2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|