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Program NEB v.5.0.2 (svn rev. 9400) starts on 9Jan2013 at 21:53:34
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Serial multi-threaded version, running on 2 processor cores
Warning: card &IONS ignored
Warning: card / ignored
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
Warning: card &IONS ignored
Warning: card / ignored
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
initial path length = 4.2553 bohr
initial inter-image distance = 0.6079 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 8
nstep_path = 20
CI_scheme = no-CI
first_last_opt = F
use_freezing = F
ds = 2.0000 a.u.
k_max = 0.3000 a.u.
k_min = 0.2000 a.u.
suggested k_max = 0.1542 a.u.
suggested k_min = 0.1028 a.u.
path_thr = 0.2000 eV / A
------------------------------ iteration 1 ------------------------------
tcpu = 0.0 self-consistency for image 1
tcpu = 0.4 self-consistency for image 2
tcpu = 0.8 self-consistency for image 3
tcpu = 1.2 self-consistency for image 4
tcpu = 1.6 self-consistency for image 5
tcpu = 2.0 self-consistency for image 6
tcpu = 2.4 self-consistency for image 7
tcpu = 2.8 self-consistency for image 8
activation energy (->) = 1.626991 eV
activation energy (<-) = 1.626991 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.1101137 1.835303 F
3 -48.4128662 2.249260 F
4 -47.8745770 1.873415 F
5 -47.8745770 1.873420 F
6 -48.4128662 2.249259 F
7 -49.1101137 1.835300 F
8 -49.5015679 0.011557 T
path length = 4.255 bohr
inter-image distance = 0.608 bohr
------------------------------ iteration 2 ------------------------------
tcpu = 3.1 self-consistency for image 2
tcpu = 3.4 self-consistency for image 3
tcpu = 3.8 self-consistency for image 4
tcpu = 4.4 self-consistency for image 5
tcpu = 4.8 self-consistency for image 6
tcpu = 5.2 self-consistency for image 7
activation energy (->) = 1.385552 eV
activation energy (<-) = 1.385552 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.2214837 1.451925 F
3 -48.6082640 1.970485 F
4 -48.1160163 1.928499 F
5 -48.1160170 1.928501 F
6 -48.6082640 1.970485 F
7 -49.2214834 1.451926 F
8 -49.5015679 0.011557 T
path length = 4.295 bohr
inter-image distance = 0.614 bohr
------------------------------ iteration 3 ------------------------------
tcpu = 5.5 self-consistency for image 2
tcpu = 5.8 self-consistency for image 3
tcpu = 6.2 self-consistency for image 4
tcpu = 6.5 self-consistency for image 5
tcpu = 6.9 self-consistency for image 6
tcpu = 7.2 self-consistency for image 7
activation energy (->) = 1.058246 eV
activation energy (<-) = 1.058246 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.3736483 1.177698 F
3 -48.8763138 1.635256 F
4 -48.4433220 1.701434 F
5 -48.4433221 1.701434 F
6 -48.8763144 1.635261 F
7 -49.3736483 1.177700 F
8 -49.5015679 0.011557 T
path length = 4.449 bohr
inter-image distance = 0.636 bohr
------------------------------ iteration 4 ------------------------------
tcpu = 7.6 self-consistency for image 2
tcpu = 7.9 self-consistency for image 3
tcpu = 8.2 self-consistency for image 4
tcpu = 8.6 self-consistency for image 5
tcpu = 9.3 self-consistency for image 6
tcpu = 9.6 self-consistency for image 7
activation energy (->) = 0.729929 eV
activation energy (<-) = 0.729929 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.4648055 0.703116 F
3 -49.1209324 1.468049 F
4 -48.7716392 1.582515 F
5 -48.7716391 1.582518 F
6 -49.1209328 1.468044 F
7 -49.4648055 0.703114 F
8 -49.5015679 0.011557 T
path length = 4.688 bohr
inter-image distance = 0.670 bohr
------------------------------ iteration 5 ------------------------------
tcpu = 10.0 self-consistency for image 2
tcpu = 10.4 self-consistency for image 3
tcpu = 10.7 self-consistency for image 4
tcpu = 11.1 self-consistency for image 5
tcpu = 11.4 self-consistency for image 6
tcpu = 11.8 self-consistency for image 7
activation energy (->) = 0.437258 eV
activation energy (<-) = 0.437258 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.4604174 0.963636 F
3 -49.3093393 1.228548 F
4 -49.0643102 1.312469 F
5 -49.0643099 1.312473 F
6 -49.3093395 1.228545 F
7 -49.4604173 0.963635 F
8 -49.5015679 0.011557 T
path length = 4.984 bohr
inter-image distance = 0.712 bohr
------------------------------ iteration 6 ------------------------------
tcpu = 12.1 self-consistency for image 2
tcpu = 12.5 self-consistency for image 3
tcpu = 12.8 self-consistency for image 4
tcpu = 13.2 self-consistency for image 5
tcpu = 13.5 self-consistency for image 6
tcpu = 13.8 self-consistency for image 7
activation energy (->) = 0.230894 eV
activation energy (<-) = 0.230894 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.3750533 2.171426 F
3 -49.3809305 1.350962 F
4 -49.2706737 0.882092 F
5 -49.2706735 0.882095 F
6 -49.3809304 1.350966 F
7 -49.3750530 2.171431 F
8 -49.5015679 0.011557 T
path length = 5.311 bohr
inter-image distance = 0.759 bohr
------------------------------ iteration 7 ------------------------------
tcpu = 14.4 self-consistency for image 2
tcpu = 14.8 self-consistency for image 3
tcpu = 15.1 self-consistency for image 4
tcpu = 15.4 self-consistency for image 5
tcpu = 15.8 self-consistency for image 6
tcpu = 16.1 self-consistency for image 7
activation energy (->) = 0.298852 eV
activation energy (<-) = 0.298852 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.4724985 0.651260 F
3 -49.3807650 0.581615 F
4 -49.2027160 1.053187 F
5 -49.2027158 1.053190 F
6 -49.3807650 0.581612 F
7 -49.4724985 0.651259 F
8 -49.5015679 0.011557 T
path length = 5.080 bohr
inter-image distance = 0.726 bohr
------------------------------ iteration 8 ------------------------------
tcpu = 16.4 self-consistency for image 2
tcpu = 16.7 self-consistency for image 3
tcpu = 17.1 self-consistency for image 4
tcpu = 17.4 self-consistency for image 5
tcpu = 17.8 self-consistency for image 6
tcpu = 18.1 self-consistency for image 7
activation energy (->) = 0.225919 eV
activation energy (<-) = 0.225919 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.4763150 0.242188 F
3 -49.3998392 0.170210 F
4 -49.2756487 0.682793 F
5 -49.2756486 0.682794 F
6 -49.3998392 0.170209 F
7 -49.4763150 0.242189 F
8 -49.5015679 0.011557 T
path length = 5.183 bohr
inter-image distance = 0.740 bohr
------------------------------ iteration 9 ------------------------------
tcpu = 18.5 self-consistency for image 2
tcpu = 18.7 self-consistency for image 3
tcpu = 19.2 self-consistency for image 4
tcpu = 19.5 self-consistency for image 5
tcpu = 19.9 self-consistency for image 6
tcpu = 20.2 self-consistency for image 7
activation energy (->) = 0.196784 eV
activation energy (<-) = 0.196784 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.4770154 0.212125 F
3 -49.4056316 0.225673 F
4 -49.3047844 0.385343 F
5 -49.3047843 0.385344 F
6 -49.4056315 0.225673 F
7 -49.4770154 0.212126 F
8 -49.5015679 0.011557 T
path length = 5.247 bohr
inter-image distance = 0.750 bohr
------------------------------ iteration 10 ------------------------------
tcpu = 20.4 self-consistency for image 2
tcpu = 20.7 self-consistency for image 3
tcpu = 21.0 self-consistency for image 4
tcpu = 21.2 self-consistency for image 5
tcpu = 21.5 self-consistency for image 6
tcpu = 21.8 self-consistency for image 7
activation energy (->) = 0.189994 eV
activation energy (<-) = 0.189994 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.4783276 0.149106 F
3 -49.4032534 0.148915 F
4 -49.3115737 0.306076 F
5 -49.3115737 0.306075 F
6 -49.4032534 0.148915 F
7 -49.4783276 0.149106 F
8 -49.5015679 0.011557 T
path length = 5.262 bohr
inter-image distance = 0.752 bohr
------------------------------ iteration 11 ------------------------------
tcpu = 22.0 self-consistency for image 2
tcpu = 22.3 self-consistency for image 3
tcpu = 22.6 self-consistency for image 4
tcpu = 22.8 self-consistency for image 5
tcpu = 23.1 self-consistency for image 6
tcpu = 23.4 self-consistency for image 7
activation energy (->) = 0.191357 eV
activation energy (<-) = 0.191357 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.4777074 0.019123 F
3 -49.4031068 0.193547 F
4 -49.3102109 0.269741 F
5 -49.3102109 0.269741 F
6 -49.4031068 0.193547 F
7 -49.4777074 0.019123 F
8 -49.5015679 0.011557 T
path length = 5.268 bohr
inter-image distance = 0.753 bohr
------------------------------ iteration 12 ------------------------------
tcpu = 23.6 self-consistency for image 2
tcpu = 24.2 self-consistency for image 3
tcpu = 24.5 self-consistency for image 4
tcpu = 24.8 self-consistency for image 5
tcpu = 25.1 self-consistency for image 6
tcpu = 25.5 self-consistency for image 7
activation energy (->) = 0.372985 eV
activation energy (<-) = 0.372985 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.4461800 1.126389 F
3 -49.3767227 0.464536 F
4 -49.1285830 2.100005 F
5 -49.1285829 2.100005 F
6 -49.3767227 0.464534 F
7 -49.4461799 1.126392 F
8 -49.5015679 0.011557 T
path length = 5.754 bohr
inter-image distance = 0.822 bohr
------------------------------ iteration 13 ------------------------------
tcpu = 25.8 self-consistency for image 2
tcpu = 26.1 self-consistency for image 3
tcpu = 26.5 self-consistency for image 4
tcpu = 26.9 self-consistency for image 5
tcpu = 27.2 self-consistency for image 6
tcpu = 27.6 self-consistency for image 7
activation energy (->) = 0.187402 eV
activation energy (<-) = 0.187402 eV
image energy (eV) error (eV/A) frozen
1 -49.5015679 0.011574 T
2 -49.4774312 0.115226 F
3 -49.4007959 0.050315 F
4 -49.3141657 0.072935 F
5 -49.3141657 0.072935 F
6 -49.4007959 0.050315 F
7 -49.4774312 0.115226 F
8 -49.5015679 0.011557 T
path length = 5.307 bohr
inter-image distance = 0.758 bohr
---------------------------------------------------------------------------
neb: convergence achieved in 13 iterations
NEB : 49.84s CPU 27.90s WALL
This run was terminated on: 21:54: 2 9Jan2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
