mirror of https://gitlab.com/QEF/q-e.git
938 lines
34 KiB
Plaintext
938 lines
34 KiB
Plaintext
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Program NEB v.6.1 (svn rev. 13369) starts on 26Aug2017 at 20:22: 7
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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_fcp2.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 = -4.0240 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 = 10.9 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 = 23.4 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 = 36.3 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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tcpu = 48.3 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 (->) = 0.538536 eV
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activation energy (<-) = 0.538538 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.1789158 1.140507 F
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3 -688.7790463 1.048407 F
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4 -689.1790100 1.141641 F
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5 -689.3175845 0.006088 T
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image Fermi energy (eV) error (V) tot_charge
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1 -4.010832 -0.013119 -0.021744
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2 -3.975833 -0.048118 -0.021744
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3 -3.978923 -0.045029 -0.021744
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4 -3.971732 -0.052219 -0.021744
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5 -4.010575 -0.013377 -0.021744
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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 = 59.1 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 = 64.9 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 = 69.7 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 (->) = 0.527469 eV
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activation energy (<-) = 0.527471 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.1920463 1.115553 F
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3 -688.7901135 1.044113 F
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4 -689.1920709 1.117315 F
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5 -689.3175845 0.006088 T
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image Fermi energy (eV) error (V) tot_charge
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1 -4.010832 -0.013119 -0.021744
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2 -3.969557 -0.054395 -0.021390
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3 -3.979512 -0.044439 -0.021413
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4 -3.969112 -0.054840 -0.021360
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5 -4.010575 -0.013377 -0.021744
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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 = 75.4 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 = 87.6 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 = 99.6 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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activation energy (->) = 0.354800 eV
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activation energy (<-) = 0.354802 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.3532952 0.504630 F
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3 -688.9627822 0.896796 F
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4 -689.3534527 0.503905 F
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5 -689.3175845 0.006088 T
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image Fermi energy (eV) error (V) tot_charge
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1 -4.010832 -0.013119 -0.021744
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2 -3.812858 -0.211094 -0.023034
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3 -3.885076 -0.138876 -0.020071
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4 -3.812984 -0.210967 -0.023017
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5 -4.010575 -0.013377 -0.021744
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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 = 111.8 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 = 125.4 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 = 137.1 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 (->) = 0.207198 eV
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activation energy (<-) = 0.207200 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.3617959 0.505279 F
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3 -689.1103846 0.701779 F
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4 -689.3614232 0.509897 F
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5 -689.3175845 0.006088 T
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image Fermi energy (eV) error (V) tot_charge
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1 -4.010832 -0.013119 -0.021744
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2 -3.768098 -0.255853 -0.020820
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3 -3.741415 -0.282537 -0.022045
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4 -3.771102 -0.252849 -0.020778
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5 -4.010575 -0.013377 -0.021744
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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 = 149.0 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 = 158.1 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 = 164.8 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 (->) = 0.228916 eV
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activation energy (<-) = 0.228918 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.3804876 0.268312 F
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3 -689.0886668 0.728543 F
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4 -689.3802587 0.271344 F
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5 -689.3175845 0.006088 T
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image Fermi energy (eV) error (V) tot_charge
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1 -4.010832 -0.013119 -0.021744
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2 -3.614449 -0.409503 -0.028549
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3 -3.846894 -0.177058 -0.018162
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4 -3.617567 -0.406384 -0.028416
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5 -4.010575 -0.013377 -0.021744
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path length = 7.869 bohr
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inter-image distance = 1.967 bohr
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------------------------------ iteration 6 ------------------------------
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tcpu = 173.9 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 = 178.9 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 = 185.8 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 (->) = 0.220066 eV
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activation energy (<-) = 0.220068 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.3716524 0.308071 F
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3 -689.0975167 0.723584 F
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4 -689.3715048 0.312321 F
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5 -689.3175845 0.006088 T
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image Fermi energy (eV) error (V) tot_charge
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1 -4.010832 -0.013119 -0.021744
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2 -3.887398 -0.136554 -0.016178
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3 -3.959822 -0.064130 -0.012814
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4 -3.887349 -0.136602 -0.016140
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5 -4.010575 -0.013377 -0.021744
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path length = 7.878 bohr
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inter-image distance = 1.969 bohr
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------------------------------ iteration 7 ------------------------------
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tcpu = 190.8 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 = 195.7 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 = 201.7 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 (->) = 0.213290 eV
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activation energy (<-) = 0.213293 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.3707273 0.300479 F
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3 -689.1042920 0.710701 F
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4 -689.3705413 0.304301 F
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5 -689.3175845 0.006088 T
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image Fermi energy (eV) error (V) tot_charge
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1 -4.010832 -0.013119 -0.021744
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2 -3.986516 -0.037435 -0.012053
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3 -3.995265 -0.028686 -0.010876
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4 -3.990534 -0.033418 -0.012014
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5 -4.010575 -0.013377 -0.021744
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path length = 7.874 bohr
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inter-image distance = 1.968 bohr
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------------------------------ iteration 8 ------------------------------
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tcpu = 206.5 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 = 216.4 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 = 227.5 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 (->) = 0.091189 eV
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activation energy (<-) = 0.091191 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.3735938 0.441372 F
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3 -689.2263933 0.427051 F
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4 -689.3735475 0.442502 F
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5 -689.3175845 0.006088 T
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image Fermi energy (eV) error (V) tot_charge
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1 -4.010832 -0.013119 -0.021744
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2 -4.058307 0.034356 -0.010923
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3 -3.930097 -0.093854 -0.010010
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4 -4.059042 0.035090 -0.011004
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5 -4.010575 -0.013377 -0.021744
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path length = 7.955 bohr
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inter-image distance = 1.989 bohr
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------------------------------ iteration 9 ------------------------------
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tcpu = 237.7 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 = 241.8 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 = 247.2 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 (->) = 0.088258 eV
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activation energy (<-) = 0.088260 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.3741370 0.404696 F
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3 -689.2293249 0.411077 F
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4 -689.3741137 0.405744 F
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5 -689.3175845 0.006088 T
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image Fermi energy (eV) error (V) tot_charge
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1 -4.010832 -0.013119 -0.021744
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2 -4.041599 0.017648 -0.011464
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3 -3.900199 -0.123752 -0.011258
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4 -4.041152 0.017201 -0.011521
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5 -4.010575 -0.013377 -0.021744
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path length = 7.961 bohr
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inter-image distance = 1.990 bohr
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------------------------------ iteration 10 ------------------------------
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tcpu = 252.2 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 = 258.8 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 = 266.3 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 (->) = 0.073068 eV
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activation energy (<-) = 0.073070 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.3731893 0.464045 F
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3 -689.2445142 0.358794 F
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4 -689.3730176 0.465717 F
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5 -689.3175845 0.006088 T
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image Fermi energy (eV) error (V) tot_charge
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1 -4.010832 -0.013119 -0.021744
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2 -4.036609 0.012657 -0.011997
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3 -3.974841 -0.049110 -0.007519
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4 -4.042080 0.018129 -0.012019
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5 -4.010575 -0.013377 -0.021744
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path length = 8.010 bohr
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inter-image distance = 2.002 bohr
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------------------------------ iteration 11 ------------------------------
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tcpu = 272.1 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 = 278.5 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 = 285.4 self-consistency for image 4
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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activation energy (->) = 0.080548 eV
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activation energy (<-) = 0.080550 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.3744155 0.389223 F
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3 -689.2370350 0.384766 F
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4 -689.3740943 0.389896 F
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5 -689.3175845 0.006088 T
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image Fermi energy (eV) error (V) tot_charge
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1 -4.010832 -0.013119 -0.021744
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2 -4.023661 -0.000291 -0.012379
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3 -4.012309 -0.011642 -0.006036
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4 -4.044818 0.020866 -0.011471
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5 -4.010575 -0.013377 -0.021744
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path length = 7.985 bohr
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inter-image distance = 1.996 bohr
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------------------------------ iteration 12 ------------------------------
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tcpu = 291.8 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 = 296.6 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 = 301.8 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 (->) = 0.074542 eV
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activation energy (<-) = 0.074544 eV
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image energy (eV) error (eV/A) frozen
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1 -689.3175825 0.006427 T
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2 -689.3746668 0.350788 F
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3 -689.2430407 0.361986 F
|
|
4 -689.3745106 0.351456 F
|
|
5 -689.3175845 0.006088 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.010832 -0.013119 -0.021744
|
|
2 -4.022781 -0.001170 -0.012371
|
|
3 -4.016711 -0.007240 -0.005684
|
|
4 -4.029346 0.005394 -0.012101
|
|
5 -4.010575 -0.013377 -0.021744
|
|
|
|
path length = 8.004 bohr
|
|
inter-image distance = 2.001 bohr
|
|
|
|
------------------------------ iteration 13 ------------------------------
|
|
|
|
tcpu = 306.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 314.1 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 325.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.035266 eV
|
|
activation energy (<-) = 0.035268 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3175825 0.006427 T
|
|
2 -689.3716672 0.287319 F
|
|
3 -689.2823161 0.069718 F
|
|
4 -689.3714464 0.288626 F
|
|
5 -689.3175845 0.006088 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.010832 -0.013119 -0.021744
|
|
2 -4.011085 -0.012867 -0.012382
|
|
3 -3.980756 -0.043195 -0.005466
|
|
4 -4.013903 -0.010048 -0.012264
|
|
5 -4.010575 -0.013377 -0.021744
|
|
|
|
path length = 8.315 bohr
|
|
inter-image distance = 2.079 bohr
|
|
|
|
------------------------------ iteration 14 ------------------------------
|
|
|
|
tcpu = 332.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 337.9 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 344.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.034346 eV
|
|
activation energy (<-) = 0.034348 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3175825 0.006427 T
|
|
2 -689.3720625 0.273334 F
|
|
3 -689.2832361 0.049049 F
|
|
4 -689.3718236 0.274709 F
|
|
5 -689.3175845 0.006088 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.010832 -0.013119 -0.021744
|
|
2 -4.010594 -0.013357 -0.012369
|
|
3 -3.976622 -0.047329 -0.005728
|
|
4 -4.015789 -0.008163 -0.012158
|
|
5 -4.010575 -0.013377 -0.021744
|
|
|
|
path length = 8.341 bohr
|
|
inter-image distance = 2.085 bohr
|
|
|
|
------------------------------ iteration 15 ------------------------------
|
|
|
|
tcpu = 349.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 355.1 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 363.8 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033297 eV
|
|
activation energy (<-) = 0.033299 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3175825 0.006427 T
|
|
2 -689.3744566 0.203865 F
|
|
3 -689.2842854 0.018450 F
|
|
4 -689.3741110 0.204876 F
|
|
5 -689.3175845 0.006088 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.010832 -0.013119 -0.021744
|
|
2 -3.993402 -0.030549 -0.012712
|
|
3 -4.009344 -0.014607 -0.004299
|
|
4 -4.011517 -0.012434 -0.011912
|
|
5 -4.010575 -0.013377 -0.021744
|
|
|
|
path length = 8.432 bohr
|
|
inter-image distance = 2.108 bohr
|
|
|
|
------------------------------ iteration 16 ------------------------------
|
|
|
|
tcpu = 369.7 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 374.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 382.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033699 eV
|
|
activation energy (<-) = 0.033702 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3175825 0.006427 T
|
|
2 -689.3739033 0.232837 F
|
|
3 -689.2838830 0.016644 F
|
|
4 -689.3738274 0.233679 F
|
|
5 -689.3175845 0.006088 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.010832 -0.013119 -0.021744
|
|
2 -4.012648 -0.011304 -0.012104
|
|
3 -4.020029 -0.003922 -0.003857
|
|
4 -4.008094 -0.015858 -0.012287
|
|
5 -4.010575 -0.013377 -0.021744
|
|
|
|
path length = 8.376 bohr
|
|
inter-image distance = 2.094 bohr
|
|
|
|
------------------------------ iteration 17 ------------------------------
|
|
|
|
tcpu = 386.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 392.1 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 395.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.014479 eV
|
|
activation energy (<-) = 0.014481 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3175825 0.006427 T
|
|
2 -689.3745976 0.225346 F
|
|
3 -689.3031038 0.020511 F
|
|
4 -689.3744899 0.226637 F
|
|
5 -689.3175845 0.006088 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.010832 -0.013119 -0.021744
|
|
2 -4.019666 -0.004285 -0.011762
|
|
3 -4.025326 0.001374 -0.003739
|
|
4 -4.018847 -0.005104 -0.011808
|
|
5 -4.010575 -0.013377 -0.021744
|
|
|
|
path length = 8.374 bohr
|
|
inter-image distance = 2.093 bohr
|
|
|
|
------------------------------ iteration 18 ------------------------------
|
|
|
|
tcpu = 400.3 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 410.8 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 417.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033348 eV
|
|
activation energy (<-) = 0.033350 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3175825 0.006427 T
|
|
2 -689.3695991 0.277361 F
|
|
3 -689.2842340 0.005453 F
|
|
4 -689.3693550 0.276898 F
|
|
5 -689.3175845 0.006088 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.010832 -0.013119 -0.021744
|
|
2 -3.979496 -0.044456 -0.011633
|
|
3 -4.018840 -0.005111 -0.003770
|
|
4 -3.978892 -0.045060 -0.011654
|
|
5 -4.010575 -0.013377 -0.021744
|
|
|
|
path length = 8.337 bohr
|
|
inter-image distance = 2.084 bohr
|
|
|
|
------------------------------ iteration 19 ------------------------------
|
|
|
|
tcpu = 427.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 436.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 442.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033482 eV
|
|
activation energy (<-) = 0.033484 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3175825 0.006427 T
|
|
2 -689.3808638 0.012194 F
|
|
3 -689.2841006 0.005637 F
|
|
4 -689.3808829 0.013385 F
|
|
5 -689.3175845 0.006088 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.010832 -0.013119 -0.021744
|
|
2 -4.000213 -0.023738 -0.011776
|
|
3 -4.021012 -0.002939 -0.003745
|
|
4 -3.997918 -0.026034 -0.011828
|
|
5 -4.010575 -0.013377 -0.021744
|
|
|
|
path length = 8.351 bohr
|
|
inter-image distance = 2.088 bohr
|
|
|
|
------------------------------ iteration 20 ------------------------------
|
|
|
|
tcpu = 450.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 454.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 458.6 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033472 eV
|
|
activation energy (<-) = 0.033474 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3175825 0.006427 T
|
|
2 -689.3809131 0.001925 F
|
|
3 -689.2841104 0.006144 F
|
|
4 -689.3809423 0.002778 F
|
|
5 -689.3175845 0.006088 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.010832 -0.013119 -0.021744
|
|
2 -3.991409 -0.032542 -0.011940
|
|
3 -4.021351 -0.002601 -0.003713
|
|
4 -3.987921 -0.036030 -0.012066
|
|
5 -4.010575 -0.013377 -0.021744
|
|
|
|
path length = 8.350 bohr
|
|
inter-image distance = 2.088 bohr
|
|
|
|
------------------------------ iteration 21 ------------------------------
|
|
|
|
tcpu = 463.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 466.0 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 469.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033478 eV
|
|
activation energy (<-) = 0.033480 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3175825 0.006427 T
|
|
2 -689.3807545 0.001773 F
|
|
3 -689.2841044 0.005188 F
|
|
4 -689.3806999 0.002868 F
|
|
5 -689.3175845 0.006088 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.010832 -0.013119 -0.021744
|
|
2 -4.004238 -0.019714 -0.011333
|
|
3 -4.022758 -0.001194 -0.003634
|
|
4 -4.007951 -0.016000 -0.011208
|
|
5 -4.010575 -0.013377 -0.021744
|
|
|
|
path length = 8.350 bohr
|
|
inter-image distance = 2.088 bohr
|
|
|
|
------------------------------ iteration 22 ------------------------------
|
|
|
|
tcpu = 472.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 474.8 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 477.7 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033481 eV
|
|
activation energy (<-) = 0.033483 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3175825 0.006427 T
|
|
2 -689.3805845 0.002747 F
|
|
3 -689.2841014 0.006298 F
|
|
4 -689.3818834 0.002485 F
|
|
5 -689.3175845 0.006088 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.010832 -0.013119 -0.021744
|
|
2 -4.019203 -0.004749 -0.010738
|
|
3 -4.023592 -0.000360 -0.003598
|
|
4 -4.022348 -0.001603 -0.010725
|
|
5 -4.010575 -0.013377 -0.021744
|
|
|
|
path length = 8.350 bohr
|
|
inter-image distance = 2.088 bohr
|
|
|
|
---------------------------------------------------------------------------
|
|
|
|
|
|
neb: convergence achieved in 22 iterations
|
|
|
|
NEB : 9m42.18s CPU 7m59.95s WALL
|
|
|
|
|
|
This run was terminated on: 20:30: 7 26Aug2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|