mirror of https://gitlab.com/QEF/q-e.git
394 lines
17 KiB
Plaintext
394 lines
17 KiB
Plaintext
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Program NEB v.5.0.2 (svn rev. 9400) starts on 9Jan2013 at 21:53:34
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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.php
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Serial multi-threaded version, running on 2 processor cores
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Warning: card &IONS ignored
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Warning: card / ignored
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Message from routine read_cards :
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DEPRECATED: no units specified in CELL_PARAMETERS card
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file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
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Warning: card &IONS ignored
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Warning: card / ignored
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Message from routine read_cards :
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DEPRECATED: no units specified in CELL_PARAMETERS card
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file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
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initial path length = 4.2553 bohr
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initial inter-image distance = 0.6079 bohr
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string_method = neb
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restart_mode = from_scratch
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opt_scheme = broyden
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num_of_images = 8
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nstep_path = 20
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CI_scheme = no-CI
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first_last_opt = F
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use_freezing = F
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ds = 2.0000 a.u.
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k_max = 0.3000 a.u.
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k_min = 0.2000 a.u.
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suggested k_max = 0.1542 a.u.
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suggested k_min = 0.1028 a.u.
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path_thr = 0.2000 eV / A
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------------------------------ iteration 1 ------------------------------
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tcpu = 0.0 self-consistency for image 1
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tcpu = 0.4 self-consistency for image 2
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tcpu = 0.8 self-consistency for image 3
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tcpu = 1.2 self-consistency for image 4
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tcpu = 1.6 self-consistency for image 5
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tcpu = 2.0 self-consistency for image 6
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tcpu = 2.4 self-consistency for image 7
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tcpu = 2.8 self-consistency for image 8
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activation energy (->) = 1.626991 eV
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activation energy (<-) = 1.626991 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.1101137 1.835303 F
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3 -48.4128662 2.249260 F
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4 -47.8745770 1.873415 F
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5 -47.8745770 1.873420 F
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6 -48.4128662 2.249259 F
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7 -49.1101137 1.835300 F
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8 -49.5015679 0.011557 T
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path length = 4.255 bohr
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inter-image distance = 0.608 bohr
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------------------------------ iteration 2 ------------------------------
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tcpu = 3.1 self-consistency for image 2
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tcpu = 3.4 self-consistency for image 3
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tcpu = 3.8 self-consistency for image 4
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tcpu = 4.4 self-consistency for image 5
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tcpu = 4.8 self-consistency for image 6
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tcpu = 5.2 self-consistency for image 7
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activation energy (->) = 1.385552 eV
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activation energy (<-) = 1.385552 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.2214837 1.451925 F
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3 -48.6082640 1.970485 F
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4 -48.1160163 1.928499 F
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5 -48.1160170 1.928501 F
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6 -48.6082640 1.970485 F
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7 -49.2214834 1.451926 F
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8 -49.5015679 0.011557 T
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path length = 4.295 bohr
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inter-image distance = 0.614 bohr
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------------------------------ iteration 3 ------------------------------
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tcpu = 5.5 self-consistency for image 2
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tcpu = 5.8 self-consistency for image 3
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tcpu = 6.2 self-consistency for image 4
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tcpu = 6.5 self-consistency for image 5
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tcpu = 6.9 self-consistency for image 6
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tcpu = 7.2 self-consistency for image 7
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activation energy (->) = 1.058246 eV
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activation energy (<-) = 1.058246 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.3736483 1.177698 F
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3 -48.8763138 1.635256 F
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4 -48.4433220 1.701434 F
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5 -48.4433221 1.701434 F
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6 -48.8763144 1.635261 F
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7 -49.3736483 1.177700 F
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8 -49.5015679 0.011557 T
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path length = 4.449 bohr
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inter-image distance = 0.636 bohr
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------------------------------ iteration 4 ------------------------------
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tcpu = 7.6 self-consistency for image 2
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tcpu = 7.9 self-consistency for image 3
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tcpu = 8.2 self-consistency for image 4
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tcpu = 8.6 self-consistency for image 5
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tcpu = 9.3 self-consistency for image 6
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tcpu = 9.6 self-consistency for image 7
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activation energy (->) = 0.729929 eV
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activation energy (<-) = 0.729929 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.4648055 0.703116 F
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3 -49.1209324 1.468049 F
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4 -48.7716392 1.582515 F
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5 -48.7716391 1.582518 F
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6 -49.1209328 1.468044 F
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7 -49.4648055 0.703114 F
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8 -49.5015679 0.011557 T
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path length = 4.688 bohr
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inter-image distance = 0.670 bohr
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------------------------------ iteration 5 ------------------------------
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tcpu = 10.0 self-consistency for image 2
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tcpu = 10.4 self-consistency for image 3
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tcpu = 10.7 self-consistency for image 4
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tcpu = 11.1 self-consistency for image 5
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tcpu = 11.4 self-consistency for image 6
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tcpu = 11.8 self-consistency for image 7
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activation energy (->) = 0.437258 eV
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activation energy (<-) = 0.437258 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.4604174 0.963636 F
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3 -49.3093393 1.228548 F
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4 -49.0643102 1.312469 F
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5 -49.0643099 1.312473 F
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6 -49.3093395 1.228545 F
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7 -49.4604173 0.963635 F
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8 -49.5015679 0.011557 T
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path length = 4.984 bohr
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inter-image distance = 0.712 bohr
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------------------------------ iteration 6 ------------------------------
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tcpu = 12.1 self-consistency for image 2
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tcpu = 12.5 self-consistency for image 3
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tcpu = 12.8 self-consistency for image 4
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tcpu = 13.2 self-consistency for image 5
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tcpu = 13.5 self-consistency for image 6
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tcpu = 13.8 self-consistency for image 7
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activation energy (->) = 0.230894 eV
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activation energy (<-) = 0.230894 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.3750533 2.171426 F
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3 -49.3809305 1.350962 F
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4 -49.2706737 0.882092 F
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5 -49.2706735 0.882095 F
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6 -49.3809304 1.350966 F
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7 -49.3750530 2.171431 F
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8 -49.5015679 0.011557 T
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path length = 5.311 bohr
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inter-image distance = 0.759 bohr
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------------------------------ iteration 7 ------------------------------
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tcpu = 14.4 self-consistency for image 2
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tcpu = 14.8 self-consistency for image 3
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tcpu = 15.1 self-consistency for image 4
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tcpu = 15.4 self-consistency for image 5
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tcpu = 15.8 self-consistency for image 6
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tcpu = 16.1 self-consistency for image 7
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activation energy (->) = 0.298852 eV
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activation energy (<-) = 0.298852 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.4724985 0.651260 F
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3 -49.3807650 0.581615 F
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4 -49.2027160 1.053187 F
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5 -49.2027158 1.053190 F
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6 -49.3807650 0.581612 F
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7 -49.4724985 0.651259 F
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8 -49.5015679 0.011557 T
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path length = 5.080 bohr
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inter-image distance = 0.726 bohr
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------------------------------ iteration 8 ------------------------------
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tcpu = 16.4 self-consistency for image 2
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tcpu = 16.7 self-consistency for image 3
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tcpu = 17.1 self-consistency for image 4
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tcpu = 17.4 self-consistency for image 5
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tcpu = 17.8 self-consistency for image 6
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tcpu = 18.1 self-consistency for image 7
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activation energy (->) = 0.225919 eV
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activation energy (<-) = 0.225919 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.4763150 0.242188 F
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3 -49.3998392 0.170210 F
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4 -49.2756487 0.682793 F
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5 -49.2756486 0.682794 F
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6 -49.3998392 0.170209 F
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7 -49.4763150 0.242189 F
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8 -49.5015679 0.011557 T
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path length = 5.183 bohr
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inter-image distance = 0.740 bohr
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------------------------------ iteration 9 ------------------------------
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tcpu = 18.5 self-consistency for image 2
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tcpu = 18.7 self-consistency for image 3
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tcpu = 19.2 self-consistency for image 4
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tcpu = 19.5 self-consistency for image 5
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tcpu = 19.9 self-consistency for image 6
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tcpu = 20.2 self-consistency for image 7
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activation energy (->) = 0.196784 eV
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activation energy (<-) = 0.196784 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.4770154 0.212125 F
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3 -49.4056316 0.225673 F
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4 -49.3047844 0.385343 F
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5 -49.3047843 0.385344 F
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6 -49.4056315 0.225673 F
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7 -49.4770154 0.212126 F
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8 -49.5015679 0.011557 T
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path length = 5.247 bohr
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inter-image distance = 0.750 bohr
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------------------------------ iteration 10 ------------------------------
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tcpu = 20.4 self-consistency for image 2
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tcpu = 20.7 self-consistency for image 3
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tcpu = 21.0 self-consistency for image 4
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tcpu = 21.2 self-consistency for image 5
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tcpu = 21.5 self-consistency for image 6
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tcpu = 21.8 self-consistency for image 7
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activation energy (->) = 0.189994 eV
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activation energy (<-) = 0.189994 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.4783276 0.149106 F
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3 -49.4032534 0.148915 F
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4 -49.3115737 0.306076 F
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5 -49.3115737 0.306075 F
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6 -49.4032534 0.148915 F
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7 -49.4783276 0.149106 F
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8 -49.5015679 0.011557 T
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path length = 5.262 bohr
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inter-image distance = 0.752 bohr
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------------------------------ iteration 11 ------------------------------
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tcpu = 22.0 self-consistency for image 2
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tcpu = 22.3 self-consistency for image 3
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tcpu = 22.6 self-consistency for image 4
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tcpu = 22.8 self-consistency for image 5
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tcpu = 23.1 self-consistency for image 6
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tcpu = 23.4 self-consistency for image 7
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activation energy (->) = 0.191357 eV
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activation energy (<-) = 0.191357 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.4777074 0.019123 F
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3 -49.4031068 0.193547 F
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4 -49.3102109 0.269741 F
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5 -49.3102109 0.269741 F
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6 -49.4031068 0.193547 F
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7 -49.4777074 0.019123 F
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8 -49.5015679 0.011557 T
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path length = 5.268 bohr
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inter-image distance = 0.753 bohr
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------------------------------ iteration 12 ------------------------------
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tcpu = 23.6 self-consistency for image 2
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tcpu = 24.2 self-consistency for image 3
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tcpu = 24.5 self-consistency for image 4
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tcpu = 24.8 self-consistency for image 5
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tcpu = 25.1 self-consistency for image 6
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tcpu = 25.5 self-consistency for image 7
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activation energy (->) = 0.372985 eV
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activation energy (<-) = 0.372985 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.4461800 1.126389 F
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3 -49.3767227 0.464536 F
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4 -49.1285830 2.100005 F
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5 -49.1285829 2.100005 F
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6 -49.3767227 0.464534 F
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7 -49.4461799 1.126392 F
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8 -49.5015679 0.011557 T
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path length = 5.754 bohr
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inter-image distance = 0.822 bohr
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------------------------------ iteration 13 ------------------------------
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tcpu = 25.8 self-consistency for image 2
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tcpu = 26.1 self-consistency for image 3
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tcpu = 26.5 self-consistency for image 4
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tcpu = 26.9 self-consistency for image 5
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tcpu = 27.2 self-consistency for image 6
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tcpu = 27.6 self-consistency for image 7
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activation energy (->) = 0.187402 eV
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activation energy (<-) = 0.187402 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011574 T
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2 -49.4774312 0.115226 F
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3 -49.4007959 0.050315 F
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4 -49.3141657 0.072935 F
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5 -49.3141657 0.072935 F
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6 -49.4007959 0.050315 F
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7 -49.4774312 0.115226 F
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8 -49.5015679 0.011557 T
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path length = 5.307 bohr
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inter-image distance = 0.758 bohr
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---------------------------------------------------------------------------
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neb: convergence achieved in 13 iterations
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NEB : 49.84s CPU 27.90s WALL
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This run was terminated on: 21:54: 2 9Jan2013
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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