mirror of https://gitlab.com/QEF/q-e.git
426 lines
18 KiB
Plaintext
426 lines
18 KiB
Plaintext
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Program PWSCF v.3.2cvs starts ...
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Today is 5Sep2007 at 22:32:49
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
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RRKJ3 Ultrasoft PP for H
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gamma-point specific algorithms are used
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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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calculation = 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 = 50
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CI_scheme = no-CI
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first_last_opt = F
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coarse-grained phase-space = 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 = 0.1 self-consistency for image 1
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tcpu = 1.4 self-consistency for image 2
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tcpu = 2.9 self-consistency for image 3
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tcpu = 4.6 self-consistency for image 4
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tcpu = 6.1 self-consistency for image 5
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tcpu = 7.7 self-consistency for image 6
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tcpu = 9.4 self-consistency for image 7
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tcpu = 10.9 self-consistency for image 8
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activation energy (->) = 1.627022 eV
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activation energy (<-) = 1.627022 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.1100949 1.835344 F
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3 -48.4128442 2.249257 F
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4 -47.8745506 1.873407 F
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5 -47.8745506 1.873413 F
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6 -48.4128442 2.249255 F
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7 -49.1100949 1.835338 F
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8 -49.5015730 0.010093 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 = 12.2 self-consistency for image 2
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tcpu = 13.6 self-consistency for image 3
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tcpu = 15.1 self-consistency for image 4
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tcpu = 16.8 self-consistency for image 5
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tcpu = 18.5 self-consistency for image 6
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tcpu = 20.1 self-consistency for image 7
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activation energy (->) = 1.385583 eV
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activation energy (<-) = 1.385583 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.2214748 1.451932 F
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3 -48.6082432 1.970743 F
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4 -48.1159897 1.928491 F
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5 -48.1159906 1.928493 F
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6 -48.6082430 1.970743 F
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7 -49.2214742 1.451933 F
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8 -49.5015730 0.010093 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 = 21.4 self-consistency for image 2
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tcpu = 22.7 self-consistency for image 3
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tcpu = 24.2 self-consistency for image 4
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tcpu = 25.8 self-consistency for image 5
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tcpu = 27.4 self-consistency for image 6
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tcpu = 29.0 self-consistency for image 7
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activation energy (->) = 1.058298 eV
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activation energy (<-) = 1.058298 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.3736176 1.177973 F
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3 -48.8763166 1.635196 F
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4 -48.4432747 1.701397 F
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5 -48.4432749 1.701398 F
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6 -48.8763173 1.635202 F
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7 -49.3736174 1.177977 F
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8 -49.5015730 0.010093 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 = 30.2 self-consistency for image 2
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tcpu = 31.7 self-consistency for image 3
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tcpu = 33.2 self-consistency for image 4
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tcpu = 34.9 self-consistency for image 5
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tcpu = 36.6 self-consistency for image 6
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tcpu = 38.1 self-consistency for image 7
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activation energy (->) = 0.729988 eV
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activation energy (<-) = 0.729988 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.4648039 0.703375 F
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3 -49.1209346 1.468087 F
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4 -48.7715849 1.582440 F
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5 -48.7715847 1.582443 F
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6 -49.1209351 1.468081 F
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7 -49.4648039 0.703374 F
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8 -49.5015730 0.010093 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 = 39.5 self-consistency for image 2
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tcpu = 41.0 self-consistency for image 3
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tcpu = 42.5 self-consistency for image 4
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tcpu = 44.0 self-consistency for image 5
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tcpu = 45.4 self-consistency for image 6
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tcpu = 46.9 self-consistency for image 7
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activation energy (->) = 0.437324 eV
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activation energy (<-) = 0.437324 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.4604283 0.963517 F
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3 -49.3093600 1.228144 F
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4 -49.0642489 1.312640 F
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5 -49.0642485 1.312644 F
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6 -49.3093603 1.228140 F
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7 -49.4604282 0.963516 F
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8 -49.5015730 0.010093 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 = 48.4 self-consistency for image 2
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tcpu = 49.7 self-consistency for image 3
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tcpu = 51.2 self-consistency for image 4
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tcpu = 52.8 self-consistency for image 5
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tcpu = 54.4 self-consistency for image 6
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tcpu = 55.8 self-consistency for image 7
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activation energy (->) = 0.230916 eV
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activation energy (<-) = 0.230916 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.3750246 2.172507 F
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3 -49.3809332 1.351195 F
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4 -49.2706570 0.882784 F
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5 -49.2706567 0.882787 F
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6 -49.3809331 1.351201 F
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7 -49.3750242 2.172516 F
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8 -49.5015730 0.010093 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 = 57.2 self-consistency for image 2
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tcpu = 58.7 self-consistency for image 3
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tcpu = 60.0 self-consistency for image 4
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tcpu = 61.4 self-consistency for image 5
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tcpu = 62.7 self-consistency for image 6
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tcpu = 64.1 self-consistency for image 7
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activation energy (->) = 0.298863 eV
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activation energy (<-) = 0.298863 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.4725162 0.651421 F
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3 -49.3807793 0.581783 F
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4 -49.2027103 1.052942 F
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5 -49.2027101 1.052945 F
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6 -49.3807794 0.581778 F
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7 -49.4725162 0.651421 F
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8 -49.5015730 0.010093 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 = 65.6 self-consistency for image 2
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tcpu = 66.8 self-consistency for image 3
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tcpu = 68.3 self-consistency for image 4
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tcpu = 69.8 self-consistency for image 5
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tcpu = 71.2 self-consistency for image 6
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tcpu = 72.7 self-consistency for image 7
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activation energy (->) = 0.225917 eV
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activation energy (<-) = 0.225917 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.4763143 0.242915 F
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3 -49.3998555 0.170405 F
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4 -49.2756560 0.682912 F
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5 -49.2756559 0.682912 F
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6 -49.3998555 0.170404 F
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7 -49.4763142 0.242918 F
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8 -49.5015730 0.010093 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 = 74.0 self-consistency for image 2
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tcpu = 74.9 self-consistency for image 3
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tcpu = 76.0 self-consistency for image 4
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tcpu = 77.5 self-consistency for image 5
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tcpu = 79.0 self-consistency for image 6
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tcpu = 80.1 self-consistency for image 7
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activation energy (->) = 0.196780 eV
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activation energy (<-) = 0.196780 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.4770222 0.212731 F
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3 -49.4056502 0.225921 F
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4 -49.3047926 0.386198 F
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5 -49.3047926 0.386199 F
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6 -49.4056502 0.225921 F
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7 -49.4770222 0.212732 F
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8 -49.5015730 0.010093 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 = 81.1 self-consistency for image 2
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tcpu = 82.1 self-consistency for image 3
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tcpu = 83.3 self-consistency for image 4
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tcpu = 84.7 self-consistency for image 5
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tcpu = 86.0 self-consistency for image 6
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tcpu = 87.3 self-consistency for image 7
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activation energy (->) = 0.189975 eV
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activation energy (<-) = 0.189975 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.4783396 0.149326 F
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3 -49.4032651 0.149265 F
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4 -49.3115976 0.306208 F
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5 -49.3115976 0.306208 F
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6 -49.4032651 0.149265 F
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7 -49.4783396 0.149326 F
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8 -49.5015730 0.010093 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 = 88.3 self-consistency for image 2
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tcpu = 89.3 self-consistency for image 3
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tcpu = 90.4 self-consistency for image 4
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tcpu = 91.6 self-consistency for image 5
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tcpu = 92.7 self-consistency for image 6
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tcpu = 93.8 self-consistency for image 7
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activation energy (->) = 0.191345 eV
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activation energy (<-) = 0.191345 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.4777204 0.019225 F
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3 -49.4031234 0.193855 F
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4 -49.3102285 0.269155 F
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5 -49.3102285 0.269155 F
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6 -49.4031234 0.193855 F
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7 -49.4777204 0.019226 F
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8 -49.5015730 0.010093 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 = 94.9 self-consistency for image 2
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tcpu = 96.3 self-consistency for image 3
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tcpu = 97.8 self-consistency for image 4
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tcpu = 99.4 self-consistency for image 5
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tcpu = 101.0 self-consistency for image 6
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tcpu = 102.4 self-consistency for image 7
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activation energy (->) = 0.347231 eV
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activation energy (<-) = 0.347231 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.4498797 1.049121 F
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3 -49.3788036 0.436641 F
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4 -49.1543424 1.940509 F
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5 -49.1543423 1.940510 F
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6 -49.3788036 0.436639 F
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7 -49.4498799 1.049117 F
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8 -49.5015730 0.010093 T
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path length = 5.721 bohr
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inter-image distance = 0.817 bohr
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------------------------------ iteration 13 ------------------------------
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tcpu = 103.9 self-consistency for image 2
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tcpu = 105.3 self-consistency for image 3
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tcpu = 106.7 self-consistency for image 4
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tcpu = 108.2 self-consistency for image 5
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tcpu = 109.7 self-consistency for image 6
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tcpu = 111.2 self-consistency for image 7
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activation energy (->) = 0.187378 eV
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activation energy (<-) = 0.187378 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015730 0.010088 T
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2 -49.4774317 0.113437 F
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3 -49.4008043 0.049246 F
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4 -49.3141946 0.067367 F
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5 -49.3141946 0.067367 F
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6 -49.4008043 0.049246 F
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7 -49.4774317 0.113437 F
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8 -49.5015730 0.010093 T
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path length = 5.308 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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PWSCF : 1m52.51s CPU time, 2m 3.08s wall time
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init_run : 17.99s CPU ( 80 calls, 0.225 s avg)
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electrons : 77.35s CPU ( 80 calls, 0.967 s avg)
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update_pot : 10.54s CPU ( 72 calls, 0.146 s avg)
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forces : 3.07s CPU ( 80 calls, 0.038 s avg)
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electrons : 77.35s CPU ( 80 calls, 0.967 s avg)
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c_bands : 8.59s CPU ( 684 calls, 0.013 s avg)
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sum_band : 7.80s CPU ( 684 calls, 0.011 s avg)
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v_of_rho : 62.22s CPU ( 834 calls, 0.075 s avg)
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v_h : 0.68s CPU ( 834 calls, 0.001 s avg)
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v_xc : 61.53s CPU ( 834 calls, 0.074 s avg)
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newd : 1.83s CPU ( 762 calls, 0.002 s avg)
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mix_rho : 0.67s CPU ( 684 calls, 0.001 s avg)
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c_bands : 8.59s CPU ( 684 calls, 0.013 s avg)
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init_us_2 : 0.22s CPU ( 2912 calls, 0.000 s avg)
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cegterg : 8.34s CPU ( 1368 calls, 0.006 s avg)
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sum_band : 7.80s CPU ( 684 calls, 0.011 s avg)
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becsum : 0.01s CPU ( 1368 calls, 0.000 s avg)
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addusdens : 1.90s CPU ( 684 calls, 0.003 s avg)
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cegterg : 8.34s CPU ( 1368 calls, 0.006 s avg)
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h_psi : 6.02s CPU ( 3913 calls, 0.002 s avg)
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g_psi : 0.17s CPU ( 2529 calls, 0.000 s avg)
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diaghg : 0.85s CPU ( 3749 calls, 0.000 s avg)
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update : 0.20s CPU ( 2529 calls, 0.000 s avg)
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last : 0.14s CPU ( 1513 calls, 0.000 s avg)
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h_psi : 6.02s CPU ( 3913 calls, 0.002 s avg)
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init : 0.03s CPU ( 3913 calls, 0.000 s avg)
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add_vuspsi : 0.14s CPU ( 3913 calls, 0.000 s avg)
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s_psi : 0.15s CPU ( 3913 calls, 0.000 s avg)
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General routines
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ccalbec : 0.07s CPU ( 1368 calls, 0.000 s avg)
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cft3 : 12.38s CPU ( 21730 calls, 0.001 s avg)
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cft3s : 7.31s CPU ( 27856 calls, 0.000 s avg)
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interpolate : 3.71s CPU ( 2892 calls, 0.001 s avg)
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davcio : 0.05s CPU ( 5612 calls, 0.000 s avg)
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