[QE-users] [SUSPICIOUS MESSAGE] neb convergence failure?
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Mon Mar 4 12:45:23 CET 2019
Dear Users and Developers
I'm fighting a battle with QE 6.3+Environ-1.0 neb.x (I'm admittedly
stubborn...). As you can see at the end of the message, It seems that
after not so many steps I can win the battle. During the second run
the activation energy is low (almost where I expect to find it) and
the forces are not so terribly far from convergence.
------------------------------ iteration 81
------------------------------
cpu = 0 tcpu = 7352.5 self-consistency for image 2
cpu = 0 tcpu = 7475.1 self-consistency for image 6
cpu = 0 tcpu = 7627.9 self-consistency for image 10
cpu = 0 tcpu = 7921.5 self-consistency for image 14
cpu = 0 tcpu = 8066.5 self-consistency for image 18
activation energy (->) = 0.385311 eV
activation energy (<-) = 1.308321 eV
image energy (eV) error (eV/A) frozen
1 -40105.1069518 0.022558 T
2 -40105.1393555 0.071220 F
3 -40105.1174719 0.061496 F
4 -40105.2347356 0.030832 F
5 -40105.2501597 0.035650 F
6 -40105.1185827 0.083394 F
7 -40104.8079756 0.107725 F
8 -40104.8385489 0.064389 F
9 -40104.8220418 0.541726 F
10 -40104.7216406 1.089561 F
11 -40104.7380662 0.989167 F
12 -40105.6486281 1.478675 F
13 -40105.7527865 0.415728 F
14 -40105.7988877 0.071815 F
15 -40105.8371319 0.152758 F
16 -40105.8638567 0.108146 F
17 -40105.8950026 0.090614 F
18 -40105.9412154 0.091042 F
19 -40105.9797797 0.061362 F
20 -40106.0079414 0.035141 F
21 -40106.0245899 0.033118 F
22 -40106.0299621 0.029031 T
path length = 14.415 bohr
inter-image distance = 0.686 bohr
Unfortunately, if you look below at all the steps, the activation
energy raises again and again, together with the length of the
reaction path that after 532 iterations (:-o) has become absurdly long
------------------------------ iteration 532
------------------------------
cpu = 0 tcpu = 74914.9 self-consistency for image 2
cpu = 0 tcpu = 74974.3 self-consistency for image 6
cpu = 0 tcpu = 75063.1 self-consistency for image 10
cpu = 0 tcpu = 75582.5 self-consistency for image 14
cpu = 0 tcpu = 75810.3 self-consistency for image 18
activation energy (->) = 4.889109 eV
activation energy (<-) = 5.812119 eV
image energy (eV) error (eV/A) frozen
1 -40105.1069518 0.022558 T
2 -40105.2913231 0.483106 F
3 -40105.1634678 0.077093 F
4 -40105.4299452 0.065451 F
5 -40105.4597523 0.029478 F
6 -40105.4435480 0.085083 F
7 -40104.9588433 1.163405 F
8 -40104.7727669 1.522300 F
9 -40104.2983796 1.934935 F
10 -40103.4974971 2.450039 F
11 -40103.7890732 3.744275 F
12 -40103.4011853 2.472136 F
13 -40100.2178427 5.253376 F
14 -40104.9536564 5.326165 F
15 -40109.9503011 2.542017 F
16 -40102.8006510 1.201163 F
17 -40103.7722039 2.362953 F
18 -40105.1965642 1.479350 F
19 -40104.9573599 1.042157 F
20 -40105.7310938 0.692656 F
21 -40105.9260927 0.190670 F
22 -40106.0299621 0.029031 T
path length = 71.964 bohr
inter-image distance = 3.427 bohr
I've tried both CI_scheme="auto" and "no-CI", with similar results.
However, a different path calculated for the same system has been able
to reach convergence. This is my neb.x part of the input (and I can
provide the pw.x part, if necesary), does anybody know what can I do
to overcome such a painful situation?
Thank you in advance
Giuseppe
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'restart'
string_method = 'neb',
nstep_path = 9999,
ds = 2.D0,
opt_scheme = "broyden",
num_of_images = 22,
k_max = 0.3D0,
k_min = 0.2D0,
CI_scheme = "no-CI",
path_thr = 0.1D0,
/
END_PATH_INPUT
c7-s3a-s3b3a_4-1.out: activation energy (->) = 6.243146 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 2.308322 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.411357 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.243874 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.312933 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.235017 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.162450 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.907163 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.957611 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.027063 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.865477 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.792984 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.811633 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.709136 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.714956 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.681033 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.757869 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.698307 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.656002 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.635690 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.583011 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.827875 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.687815 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.602899 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.578029 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.577192 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.563833 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.590683 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.734264 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.619967 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.524305 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.502170 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.507964 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.488213 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.588537 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.595680 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.594931 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.709977 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.746862 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.835187 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.822931 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.932908 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.982574 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.031207 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.993554 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 0.989435 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.048343 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.238776 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.322692 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.152034 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.108838 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.124475 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.216655 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.415741 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.556275 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.257355 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.265123 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.248133 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.287123 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.279523 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.389813 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 2.171716 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.391934 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.429384 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.320624 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.422724 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.352493 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.359185 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.347182 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.425239 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.361756 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.472320 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 2.237139 eV
c7-s3a-s3b3a_4-1.out: activation energy (->) = 1.475750 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.962813 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.499233 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.579972 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.421552 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.439119 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.438992 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 0.385311 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.213227 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.466019 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.154895 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.052395 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.255891 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.117534 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.105215 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.114890 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.247163 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.222955 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.233790 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.270182 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.240453 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.222223 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.238558 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.265095 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.326889 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.498173 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.336733 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.308155 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.288752 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.311815 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.294149 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.353311 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.367892 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.552177 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.430792 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.540224 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.371620 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.390572 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.342213 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.356369 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.347947 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.339395 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.340735 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.367555 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.393454 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.383952 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.380680 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.367086 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.373384 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.382903 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.390957 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.400768 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.399496 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.397497 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.398988 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.404531 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.414610 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.425217 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.420821 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.417414 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.418048 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.429370 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.436305 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.424136 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.423813 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.422552 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.426906 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.429325 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.443652 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.435407 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.431949 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.434655 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.439608 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.442462 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.476655 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.452949 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.453909 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.458946 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.472257 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.472194 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.484795 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.525322 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.490734 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.488215 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.491816 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.511329 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.502525 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.515222 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.540049 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.547959 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.544311 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.541614 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.543697 eV
c7-s3a-s3b3a_4-2.out: activation energy (->) = 1.549881 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.138744 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.984663 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.191168 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.869474 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.860028 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.887787 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.783826 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.781284 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.787247 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.766009 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.076072 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.972803 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.037777 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.852773 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 0.964238 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.032945 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.152726 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.263451 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.204879 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.241837 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.231129 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.313941 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.290405 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.354210 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.361418 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.329217 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.330423 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.335771 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.345238 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.362207 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.436239 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.486675 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.552803 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.417676 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.413084 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.400319 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.402307 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.406731 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.420927 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.492061 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.461644 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.443844 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.439946 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.451691 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.459650 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.481222 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.506794 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.488924 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.483020 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.484198 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.514760 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.534873 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.522696 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.509384 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.508341 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.510194 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.528682 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.555984 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.533449 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.528986 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.531089 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.541006 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.584163 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.566212 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.551574 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.552434 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.561945 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.607779 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.621910 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.582026 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.578094 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.578967 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.585424 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.597123 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.648081 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.620220 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.613007 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.612504 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.614072 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.613439 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.599012 eV
c7-s3a-s3b3a_4-3.out: activation energy (->) = 1.420743 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.213162 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.090021 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.920351 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.634577 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.878870 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.765835 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.750610 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.740451 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.735086 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.733708 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.873246 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.906157 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.968417 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.740728 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.785008 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.758282 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.742503 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.736802 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.729767 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.717788 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.710991 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.711490 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.742463 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.708011 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.700672 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.693345 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.692911 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.692036 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.732326 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.927835 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.733927 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.742582 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.718164 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.739396 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.743087 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.702702 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.718741 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.680168 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.681357 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.680519 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.673270 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.674242 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.679033 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.689572 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.679694 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.674101 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.665635 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.656309 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.718403 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.665881 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.636626 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.638155 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.686982 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.739937 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.809481 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.887869 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.894751 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.865133 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.859464 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.875875 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 0.935540 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.000922 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.019870 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.031659 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.005460 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.019922 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.038043 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.071095 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.084238 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.106503 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.111241 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.107812 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.113550 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.128272 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.166105 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.189856 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.187509 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.199016 eV
c7-s3a-s3b3a_4-4.out: activation energy (->) = 1.199551 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.219340 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.227222 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.244554 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.249662 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.263005 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.265672 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.268651 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.282195 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.290846 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.305394 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.316683 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.340787 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.350247 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.340638 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.344009 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.351992 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.357703 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.361691 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.370100 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.377116 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.399661 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.399272 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.396162 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.398323 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.397223 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.403170 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.412582 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.542980 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.454832 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.490669 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.438145 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.452294 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.441046 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.446284 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.449949 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.466479 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.563601 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.507576 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.495620 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.472498 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.470500 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.476129 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.482293 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.486824 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.497707 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.515114 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.592827 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.537733 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.537532 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.527532 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.535168 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.533320 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.540962 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.556653 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.678130 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.761532 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.587239 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.642169 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.579651 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.590832 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.585268 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.591106 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.596655 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.647354 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.960906 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.678022 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.801868 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.629142 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.657230 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.629105 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.633319 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.636441 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.660873 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.807756 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.735485 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.711710 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.671013 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.667102 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.673171 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.676689 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.682810 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.705863 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.716011 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.716273 eV
c7-s3a-s3b3a_4-5.out: activation energy (->) = 1.704512 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.982004 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.919627 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.032155 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.889667 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.850465 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.875786 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.855881 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 0.922969 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.008073 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.209349 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.512970 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.406570 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.423295 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.503846 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.425073 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.451630 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.446167 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.466356 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.499009 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.459514 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.491677 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.464423 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.494385 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.527963 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.773115 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.633336 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.527207 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.538040 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.548914 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.562435 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.843521 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.823295 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.906553 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.823170 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.842380 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.821073 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.733195 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.763131 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.797246 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.753260 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.022405 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.856759 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 4.377456 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.035543 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.035193 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.036451 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.593990 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.685458 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.740686 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.776677 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.798476 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.806176 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 1.914046 eV
c7-s3a-s3b3a_4-6.out: activation energy (->) = 2.132878 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 2.382686 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 2.682303 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.614730 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.716488 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.523647 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.674435 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.847742 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.966379 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.025959 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.035208 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.005759 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.936845 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.832218 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.704590 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.569345 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.517441 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.640303 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.728584 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 10.002702 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.864286 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.912397 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.951635 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 3.986159 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.018418 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.048976 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.076079 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.102185 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.126032 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.149055 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.172015 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.193528 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.208020 eV
c7-s3a-s3b3a_4-7.out: activation energy (->) = 4.218971 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 2.784042 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 2.820444 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 2.986462 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.179667 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.382462 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.577127 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.705595 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.821968 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 3.927265 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.065568 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.247275 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.441568 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.741135 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.004585 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.116258 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.167764 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.121337 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.464851 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.826352 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 6.182057 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 6.521889 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 6.835273 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.114188 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.339333 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.518661 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 7.223193 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.527339 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.916336 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 5.045743 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.964376 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.891619 eV
c7-s3a-s3b3a_4-8.out: activation energy (->) = 4.889109 eV
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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