Dear Praesenjit
The initial path is short:
initial path length = 9.2451 bohr
initial inter-image distance = 0.4402 bohr
I simply have a 90° O-Ni-O angle in an octahedral NiO_6 motif of a Ni
oxohydroxide, and the two O atoms should form a direct O-O bond in a
single-step reaction. And after 81 neb.x steps the system is actually
close to convergence and the activation barrier is reasonably low, as
reported below. Such considerations suggest that there are problems
with the code. I'm going to try a (desperate) attempt with
opt_scheme="sd" or "quick-min"...
Thank you for your suggestion
Giuseppe
Prasenjit Ghosh <[email protected]> ha scritto:
Hi Giuseppe,
I have not done NEB with Environ. However, from my experience with standard
NEB calculations, I find that it is usually more efficient to break a long
path into shorter ones. To achieve so one needs to scan the potential
energy surface very well and identify several metastable states.
With regards,
Prasenjit
On Mon, 4 Mar 2019 at 18:08, Giuseppe Mattioli <[email protected]>
wrote:
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: <[email protected]>
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India
Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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: <[email protected]>
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
