mirror of https://gitlab.com/QEF/q-e.git
82 lines
3.2 KiB
Plaintext
82 lines
3.2 KiB
Plaintext
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Program NEB v.5.0.2 (svn rev. 9400) starts on 8Jan2013 at 23: 0:37
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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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reading file 'asymmetric_H2+H.path'
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string_method = neb
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restart_mode = restart
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opt_scheme = broyden
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num_of_images = 8
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nstep_path = 20
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CI_scheme = manual
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first_last_opt = F
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use_freezing = F
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ds = 2.0000 a.u.
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k_max = 0.3000 a.u.
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k_min = 0.2000 a.u.
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suggested k_max = 0.1542 a.u.
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suggested k_min = 0.1028 a.u.
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path_thr = 0.0500 eV / A
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list of climbing images : 5,
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------------------------------ iteration 16 ------------------------------
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tcpu = 0.0 self-consistency for image 2
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tcpu = 0.5 self-consistency for image 3
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tcpu = 0.9 self-consistency for image 4
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tcpu = 1.3 self-consistency for image 5
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tcpu = 1.7 self-consistency for image 6
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tcpu = 2.1 self-consistency for image 7
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activation energy (->) = 0.204233 eV
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activation energy (<-) = 0.204233 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011546 T
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2 -49.4825483 0.026323 F
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3 -49.4226281 0.037672 F
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4 -49.3410570 0.008493 F
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5 -49.2973353 0.015769 F
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6 -49.3702936 0.001575 F
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7 -49.4683950 0.016360 F
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8 -49.5015679 0.011556 T
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path length = 5.326 bohr
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inter-image distance = 0.761 bohr
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---------------------------------------------------------------------------
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neb: convergence achieved in 16 iterations
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NEB : 4.49s CPU 2.49s WALL
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This run was terminated on: 23: 0:40 8Jan2013
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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