mirror of https://gitlab.com/QEF/q-e.git
Incorrect reference results
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9780 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
696c817c3b
commit
6a11fd42ab
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@ -1,5 +1,5 @@
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Program NEB v.5.0.2 (svn rev. 9400) starts on 9Jan2013 at 21:50:19
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Program NEB v.5.0.2 (svn rev. 9400) starts on 16Jan2013 at 10:19:29
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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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@ -21,14 +21,14 @@ Warning: card / ignored
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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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initial inter-image distance = 0.7092 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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num_of_images = 7
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nstep_path = 20
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CI_scheme = no-CI
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CI_scheme = auto
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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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@ -36,357 +36,357 @@ Warning: card / ignored
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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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path_thr = 0.1000 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 = 1.4 self-consistency for image 4
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tcpu = 1.8 self-consistency for image 5
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tcpu = 2.2 self-consistency for image 6
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tcpu = 2.6 self-consistency for image 7
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tcpu = 3.0 self-consistency for image 8
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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 = 2.3 self-consistency for image 7
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activation energy (->) = 1.626991 eV
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activation energy (<-) = 1.626991 eV
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activation energy (->) = 1.705733 eV
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activation energy (<-) = 1.705733 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011558 T
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2 -49.1101137 1.835316 F
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3 -48.4128662 2.249260 F
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4 -47.8745770 1.873423 F
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5 -47.8745770 1.873427 F
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6 -48.4128662 2.249260 F
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7 -49.1101137 1.835307 F
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8 -49.5015679 0.011555 T
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1 -49.5015679 0.011550 T
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2 -49.0010554 2.084253 F
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3 -48.1936706 2.303353 F
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4 -47.7958353 1.708818 F
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5 -48.1936706 2.303354 F
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6 -49.0010554 2.084251 F
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7 -49.5015679 0.011559 T
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climbing image = 4
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path length = 4.255 bohr
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inter-image distance = 0.608 bohr
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inter-image distance = 0.709 bohr
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------------------------------ iteration 2 ------------------------------
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tcpu = 3.3 self-consistency for image 2
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tcpu = 3.7 self-consistency for image 3
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tcpu = 4.0 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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tcpu = 2.7 self-consistency for image 2
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tcpu = 3.0 self-consistency for image 3
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tcpu = 3.5 self-consistency for image 4
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tcpu = 4.0 self-consistency for image 5
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tcpu = 4.4 self-consistency for image 6
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activation energy (->) = 1.385550 eV
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activation energy (<-) = 1.385550 eV
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activation energy (->) = 1.463700 eV
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activation energy (<-) = 1.463700 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011558 T
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2 -49.2214850 1.451922 F
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3 -48.6082640 1.970486 F
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4 -48.1160175 1.928499 F
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5 -48.1160181 1.928500 F
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6 -48.6082641 1.970486 F
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7 -49.2214841 1.451925 F
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8 -49.5015679 0.011555 T
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1 -49.5015679 0.011550 T
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2 -49.1182388 1.626453 F
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3 -48.3973431 2.006057 F
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4 -48.0378681 1.727829 F
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5 -48.3973432 2.006056 F
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6 -49.1182386 1.626454 F
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7 -49.5015679 0.011559 T
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path length = 4.295 bohr
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inter-image distance = 0.614 bohr
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climbing image = 4
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path length = 4.293 bohr
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inter-image distance = 0.715 bohr
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------------------------------ iteration 3 ------------------------------
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tcpu = 5.5 self-consistency for image 2
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tcpu = 5.9 self-consistency for image 3
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tcpu = 6.5 self-consistency for image 4
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tcpu = 6.8 self-consistency for image 5
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tcpu = 7.1 self-consistency for image 6
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tcpu = 7.5 self-consistency for image 7
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tcpu = 4.7 self-consistency for image 2
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tcpu = 5.0 self-consistency for image 3
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tcpu = 5.4 self-consistency for image 4
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tcpu = 5.7 self-consistency for image 5
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tcpu = 6.1 self-consistency for image 6
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activation energy (->) = 1.058245 eV
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activation energy (<-) = 1.058245 eV
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activation energy (->) = 1.098952 eV
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activation energy (<-) = 1.098952 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011558 T
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2 -49.3736485 1.177701 F
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3 -48.8763147 1.635260 F
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4 -48.4433232 1.701434 F
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5 -48.4433234 1.701435 F
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6 -48.8763152 1.635263 F
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7 -49.3736484 1.177703 F
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8 -49.5015679 0.011555 T
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1 -49.5015679 0.011550 T
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2 -49.3117506 1.332381 F
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3 -48.7120713 1.599242 F
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4 -48.4026163 1.696434 F
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5 -48.7120713 1.599242 F
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6 -49.3117506 1.332381 F
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7 -49.5015679 0.011559 T
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path length = 4.449 bohr
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inter-image distance = 0.636 bohr
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climbing image = 4
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path length = 4.457 bohr
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inter-image distance = 0.743 bohr
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------------------------------ iteration 4 ------------------------------
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tcpu = 7.8 self-consistency for image 2
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tcpu = 8.2 self-consistency for image 3
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tcpu = 8.5 self-consistency for image 4
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tcpu = 8.9 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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tcpu = 6.4 self-consistency for image 2
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tcpu = 6.8 self-consistency for image 3
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tcpu = 7.1 self-consistency for image 4
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tcpu = 7.5 self-consistency for image 5
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tcpu = 7.8 self-consistency for image 6
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activation energy (->) = 0.729928 eV
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activation energy (<-) = 0.729928 eV
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activation energy (->) = 0.735985 eV
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activation energy (<-) = 0.735985 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011558 T
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2 -49.4648054 0.703118 F
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3 -49.1209334 1.468046 F
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4 -48.7716404 1.582513 F
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5 -48.7716403 1.582515 F
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6 -49.1209338 1.468042 F
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7 -49.4648056 0.703115 F
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8 -49.5015679 0.011555 T
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1 -49.5015679 0.011550 T
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2 -49.4419630 0.966971 F
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3 -49.0138406 1.611114 F
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4 -48.7655828 1.534932 F
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5 -49.0138406 1.611114 F
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6 -49.4419631 0.966970 F
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7 -49.5015679 0.011559 T
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path length = 4.688 bohr
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inter-image distance = 0.670 bohr
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climbing image = 4
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path length = 4.720 bohr
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inter-image distance = 0.787 bohr
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------------------------------ iteration 5 ------------------------------
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tcpu = 10.0 self-consistency for image 2
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tcpu = 10.3 self-consistency for image 3
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tcpu = 10.7 self-consistency for image 4
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tcpu = 11.3 self-consistency for image 5
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tcpu = 11.7 self-consistency for image 6
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tcpu = 12.0 self-consistency for image 7
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tcpu = 8.1 self-consistency for image 2
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tcpu = 8.6 self-consistency for image 3
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tcpu = 8.9 self-consistency for image 4
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tcpu = 9.3 self-consistency for image 5
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tcpu = 9.6 self-consistency for image 6
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activation energy (->) = 0.437257 eV
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activation energy (<-) = 0.437257 eV
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activation energy (->) = 0.416478 eV
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activation energy (<-) = 0.416478 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011558 T
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2 -49.4604176 0.963631 F
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3 -49.3093401 1.228544 F
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4 -49.0643111 1.312466 F
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5 -49.0643109 1.312469 F
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6 -49.3093403 1.228541 F
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7 -49.4604174 0.963633 F
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8 -49.5015679 0.011555 T
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1 -49.5015679 0.011550 T
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2 -49.4475250 1.270339 F
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3 -49.2552557 1.404963 F
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4 -49.0850904 1.144568 F
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5 -49.2552557 1.404963 F
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6 -49.4475250 1.270340 F
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7 -49.5015679 0.011559 T
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path length = 4.984 bohr
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inter-image distance = 0.712 bohr
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climbing image = 4
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path length = 5.051 bohr
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inter-image distance = 0.842 bohr
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------------------------------ iteration 6 ------------------------------
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tcpu = 12.4 self-consistency for image 2
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tcpu = 12.8 self-consistency for image 3
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tcpu = 13.1 self-consistency for image 4
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tcpu = 13.4 self-consistency for image 5
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tcpu = 13.8 self-consistency for image 6
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tcpu = 14.1 self-consistency for image 7
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tcpu = 10.0 self-consistency for image 2
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tcpu = 10.3 self-consistency for image 3
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tcpu = 10.6 self-consistency for image 4
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tcpu = 10.9 self-consistency for image 5
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tcpu = 11.2 self-consistency for image 6
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activation energy (->) = 0.230894 eV
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activation energy (<-) = 0.230894 eV
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activation energy (->) = 0.212478 eV
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activation energy (<-) = 0.212478 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011558 T
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2 -49.3750543 2.171413 F
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3 -49.3809304 1.350963 F
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4 -49.2706741 0.882090 F
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5 -49.2706740 0.882092 F
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6 -49.3809304 1.350970 F
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7 -49.3750536 2.171427 F
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8 -49.5015679 0.011555 T
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1 -49.5015679 0.011550 T
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2 -49.3551740 2.334406 F
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3 -49.3494416 1.813891 F
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4 -49.2890901 0.273272 F
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5 -49.3494416 1.813891 F
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6 -49.3551739 2.334407 F
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7 -49.5015679 0.011559 T
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path length = 5.311 bohr
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inter-image distance = 0.759 bohr
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climbing image = 4
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path length = 5.415 bohr
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inter-image distance = 0.903 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 = 16.3 self-consistency for image 7
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tcpu = 11.6 self-consistency for image 2
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tcpu = 11.9 self-consistency for image 3
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tcpu = 12.2 self-consistency for image 4
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tcpu = 12.6 self-consistency for image 5
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tcpu = 12.9 self-consistency for image 6
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activation energy (->) = 0.298851 eV
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activation energy (<-) = 0.298851 eV
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activation energy (->) = 0.309363 eV
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activation energy (<-) = 0.309363 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011558 T
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2 -49.4724985 0.651257 F
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3 -49.3807654 0.581608 F
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4 -49.2027169 1.053183 F
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5 -49.2027167 1.053186 F
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6 -49.3807655 0.581605 F
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7 -49.4724985 0.651258 F
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8 -49.5015679 0.011555 T
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1 -49.5015679 0.011550 T
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2 -49.4632942 0.843278 F
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3 -49.3388149 0.644126 F
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4 -49.1922046 0.868380 F
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5 -49.3388149 0.644126 F
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6 -49.4632942 0.843278 F
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7 -49.5015679 0.011559 T
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path length = 5.080 bohr
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inter-image distance = 0.726 bohr
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climbing image = 4
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path length = 5.104 bohr
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inter-image distance = 0.851 bohr
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------------------------------ iteration 8 ------------------------------
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tcpu = 16.6 self-consistency for image 2
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tcpu = 17.0 self-consistency for image 3
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tcpu = 17.3 self-consistency for image 4
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tcpu = 17.7 self-consistency for image 5
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tcpu = 18.0 self-consistency for image 6
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tcpu = 18.4 self-consistency for image 7
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tcpu = 13.3 self-consistency for image 2
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tcpu = 13.6 self-consistency for image 3
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tcpu = 13.9 self-consistency for image 4
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tcpu = 14.3 self-consistency for image 5
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tcpu = 14.6 self-consistency for image 6
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activation energy (->) = 0.225919 eV
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activation energy (<-) = 0.225919 eV
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activation energy (->) = 0.258069 eV
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activation energy (<-) = 0.258069 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011558 T
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2 -49.4763150 0.242185 F
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3 -49.3998392 0.170204 F
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4 -49.2756491 0.682791 F
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5 -49.2756490 0.682791 F
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6 -49.3998392 0.170204 F
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7 -49.4763150 0.242188 F
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8 -49.5015679 0.011555 T
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1 -49.5015679 0.011550 T
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2 -49.4700362 0.152377 F
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3 -49.3626688 0.444355 F
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4 -49.2434989 0.651488 F
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5 -49.3626688 0.444355 F
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6 -49.4700362 0.152377 F
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7 -49.5015679 0.011559 T
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path length = 5.183 bohr
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inter-image distance = 0.740 bohr
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climbing image = 4
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path length = 5.153 bohr
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inter-image distance = 0.859 bohr
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------------------------------ iteration 9 ------------------------------
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tcpu = 18.7 self-consistency for image 2
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tcpu = 18.9 self-consistency for image 3
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tcpu = 19.2 self-consistency for image 4
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tcpu = 19.6 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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tcpu = 14.9 self-consistency for image 2
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tcpu = 15.2 self-consistency for image 3
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tcpu = 15.5 self-consistency for image 4
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tcpu = 15.8 self-consistency for image 5
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tcpu = 16.1 self-consistency for image 6
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activation energy (->) = 0.196783 eV
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activation energy (<-) = 0.196783 eV
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activation energy (->) = 0.223954 eV
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activation energy (<-) = 0.223954 eV
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image energy (eV) error (eV/A) frozen
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1 -49.5015679 0.011558 T
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2 -49.4770154 0.212122 F
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3 -49.4056315 0.225671 F
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4 -49.3047845 0.385338 F
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5 -49.3047845 0.385339 F
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6 -49.4056315 0.225672 F
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7 -49.4770154 0.212123 F
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8 -49.5015679 0.011555 T
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1 -49.5015679 0.011550 T
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2 -49.4688413 0.342583 F
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3 -49.3763939 0.367556 F
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4 -49.2776137 0.412540 F
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5 -49.3763939 0.367556 F
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6 -49.4688412 0.342583 F
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7 -49.5015679 0.011559 T
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path length = 5.247 bohr
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inter-image distance = 0.750 bohr
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climbing image = 4
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path length = 5.215 bohr
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inter-image distance = 0.869 bohr
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------------------------------ iteration 10 ------------------------------
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tcpu = 20.5 self-consistency for image 2
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tcpu = 20.8 self-consistency for image 3
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tcpu = 21.2 self-consistency for image 4
|
||||
tcpu = 21.5 self-consistency for image 5
|
||||
tcpu = 21.8 self-consistency for image 6
|
||||
tcpu = 22.1 self-consistency for image 7
|
||||
tcpu = 16.4 self-consistency for image 2
|
||||
tcpu = 16.7 self-consistency for image 3
|
||||
tcpu = 16.9 self-consistency for image 4
|
||||
tcpu = 17.2 self-consistency for image 5
|
||||
tcpu = 17.5 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.189994 eV
|
||||
activation energy (<-) = 0.189994 eV
|
||||
activation energy (->) = 0.219795 eV
|
||||
activation energy (<-) = 0.219795 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015679 0.011558 T
|
||||
2 -49.4783276 0.149104 F
|
||||
3 -49.4032534 0.148913 F
|
||||
4 -49.3115737 0.306072 F
|
||||
5 -49.3115737 0.306072 F
|
||||
6 -49.4032534 0.148913 F
|
||||
7 -49.4783276 0.149105 F
|
||||
8 -49.5015679 0.011555 T
|
||||
1 -49.5015679 0.011550 T
|
||||
2 -49.4707425 0.170919 F
|
||||
3 -49.3718391 0.271197 F
|
||||
4 -49.2817732 0.369473 F
|
||||
5 -49.3718390 0.271197 F
|
||||
6 -49.4707425 0.170919 F
|
||||
7 -49.5015679 0.011559 T
|
||||
|
||||
path length = 5.262 bohr
|
||||
inter-image distance = 0.752 bohr
|
||||
climbing image = 4
|
||||
|
||||
path length = 5.215 bohr
|
||||
inter-image distance = 0.869 bohr
|
||||
|
||||
------------------------------ iteration 11 ------------------------------
|
||||
|
||||
tcpu = 22.3 self-consistency for image 2
|
||||
tcpu = 22.6 self-consistency for image 3
|
||||
tcpu = 22.8 self-consistency for image 4
|
||||
tcpu = 23.1 self-consistency for image 5
|
||||
tcpu = 23.4 self-consistency for image 6
|
||||
tcpu = 23.7 self-consistency for image 7
|
||||
tcpu = 17.8 self-consistency for image 2
|
||||
tcpu = 18.1 self-consistency for image 3
|
||||
tcpu = 18.5 self-consistency for image 4
|
||||
tcpu = 18.8 self-consistency for image 5
|
||||
tcpu = 19.1 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.191357 eV
|
||||
activation energy (<-) = 0.191357 eV
|
||||
activation energy (->) = 0.213892 eV
|
||||
activation energy (<-) = 0.213892 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015679 0.011558 T
|
||||
2 -49.4777074 0.019123 F
|
||||
3 -49.4031068 0.193545 F
|
||||
4 -49.3102110 0.269738 F
|
||||
5 -49.3102110 0.269738 F
|
||||
6 -49.4031068 0.193545 F
|
||||
7 -49.4777074 0.019124 F
|
||||
8 -49.5015679 0.011555 T
|
||||
1 -49.5015679 0.011550 T
|
||||
2 -49.4700571 0.049877 F
|
||||
3 -49.3706659 0.177754 F
|
||||
4 -49.2876762 0.295003 F
|
||||
5 -49.3706659 0.177754 F
|
||||
6 -49.4700571 0.049877 F
|
||||
7 -49.5015679 0.011559 T
|
||||
|
||||
path length = 5.268 bohr
|
||||
inter-image distance = 0.753 bohr
|
||||
climbing image = 4
|
||||
|
||||
path length = 5.241 bohr
|
||||
inter-image distance = 0.873 bohr
|
||||
|
||||
------------------------------ iteration 12 ------------------------------
|
||||
|
||||
tcpu = 23.9 self-consistency for image 2
|
||||
tcpu = 24.3 self-consistency for image 3
|
||||
tcpu = 24.6 self-consistency for image 4
|
||||
tcpu = 24.9 self-consistency for image 5
|
||||
tcpu = 25.2 self-consistency for image 6
|
||||
tcpu = 25.6 self-consistency for image 7
|
||||
tcpu = 19.4 self-consistency for image 2
|
||||
tcpu = 19.7 self-consistency for image 3
|
||||
tcpu = 19.9 self-consistency for image 4
|
||||
tcpu = 20.3 self-consistency for image 5
|
||||
tcpu = 20.5 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.373010 eV
|
||||
activation energy (<-) = 0.373010 eV
|
||||
activation energy (->) = 0.205166 eV
|
||||
activation energy (<-) = 0.205166 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015679 0.011558 T
|
||||
2 -49.4461776 1.126437 F
|
||||
3 -49.3767206 0.464564 F
|
||||
4 -49.1285580 2.100167 F
|
||||
5 -49.1285580 2.100168 F
|
||||
6 -49.3767206 0.464564 F
|
||||
7 -49.4461773 1.126444 F
|
||||
8 -49.5015679 0.011555 T
|
||||
1 -49.5015679 0.011550 T
|
||||
2 -49.4688200 0.140824 F
|
||||
3 -49.3705396 0.080888 F
|
||||
4 -49.2964018 0.094310 F
|
||||
5 -49.3705396 0.080888 F
|
||||
6 -49.4688200 0.140824 F
|
||||
7 -49.5015679 0.011559 T
|
||||
|
||||
path length = 5.754 bohr
|
||||
inter-image distance = 0.822 bohr
|
||||
climbing image = 4
|
||||
|
||||
path length = 5.294 bohr
|
||||
inter-image distance = 0.882 bohr
|
||||
|
||||
------------------------------ iteration 13 ------------------------------
|
||||
|
||||
tcpu = 25.9 self-consistency for image 2
|
||||
tcpu = 26.4 self-consistency for image 3
|
||||
tcpu = 26.7 self-consistency for image 4
|
||||
tcpu = 27.1 self-consistency for image 5
|
||||
tcpu = 27.5 self-consistency for image 6
|
||||
tcpu = 27.8 self-consistency for image 7
|
||||
tcpu = 20.8 self-consistency for image 2
|
||||
tcpu = 21.1 self-consistency for image 3
|
||||
tcpu = 21.3 self-consistency for image 4
|
||||
tcpu = 21.6 self-consistency for image 5
|
||||
tcpu = 21.9 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.187402 eV
|
||||
activation energy (<-) = 0.187402 eV
|
||||
activation energy (->) = 0.204266 eV
|
||||
activation energy (<-) = 0.204266 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015679 0.011558 T
|
||||
2 -49.4774312 0.115226 F
|
||||
3 -49.4007959 0.050316 F
|
||||
4 -49.3141657 0.072938 F
|
||||
5 -49.3141657 0.072938 F
|
||||
6 -49.4007959 0.050316 F
|
||||
7 -49.4774312 0.115226 F
|
||||
8 -49.5015679 0.011555 T
|
||||
1 -49.5015679 0.011550 T
|
||||
2 -49.4685857 0.045279 F
|
||||
3 -49.3702133 0.042294 F
|
||||
4 -49.2973017 0.016886 F
|
||||
5 -49.3702133 0.042294 F
|
||||
6 -49.4685857 0.045279 F
|
||||
7 -49.5015679 0.011559 T
|
||||
|
||||
path length = 5.307 bohr
|
||||
inter-image distance = 0.758 bohr
|
||||
climbing image = 4
|
||||
|
||||
path length = 5.312 bohr
|
||||
inter-image distance = 0.885 bohr
|
||||
|
||||
---------------------------------------------------------------------------
|
||||
|
||||
|
||||
neb: convergence achieved in 13 iterations
|
||||
|
||||
NEB : 50.35s CPU 28.12s WALL
|
||||
NEB : 40.31s CPU 22.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 21:50:47 9Jan2013
|
||||
This run was terminated on: 10:19:51 16Jan2013
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
|
|
|
|||
Loading…
Reference in New Issue