mirror of https://gitlab.com/QEF/q-e.git
1208 lines
40 KiB
Plaintext
1208 lines
40 KiB
Plaintext
|
|
Program NEB v.6.1 (svn rev. 13369) starts on 26Aug2017 at 18:45:43
|
|
|
|
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
|
|
|
|
Parallel version (MPI & OpenMP), running on 2 processor cores
|
|
Number of MPI processes: 1
|
|
Threads/MPI process: 2
|
|
|
|
parsing_file_name: Al001+H_pbc.in
|
|
Reading input from pw_1.in
|
|
Reading input from pw_2.in
|
|
|
|
initial path length = 7.6525 bohr
|
|
initial inter-image distance = 1.9131 bohr
|
|
|
|
string_method = neb
|
|
restart_mode = from_scratch
|
|
opt_scheme = broyden
|
|
num_of_images = 5
|
|
nstep_path = 50
|
|
CI_scheme = no-CI
|
|
first_last_opt = F
|
|
use_freezing = F
|
|
ds = 1.0000 a.u.
|
|
k_max = 0.1000 a.u.
|
|
k_min = 0.1000 a.u.
|
|
suggested k_max = 0.6169 a.u.
|
|
suggested k_min = 0.6169 a.u.
|
|
path_thr = 0.0500 eV / A
|
|
|
|
------------------------------ iteration 1 ------------------------------
|
|
|
|
tcpu = 0.1 self-consistency for image 1
|
|
tcpu = 7.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 12.6 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 18.8 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 24.2 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.538500 eV
|
|
activation energy (<-) = 0.538500 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.1764849 1.146568 F
|
|
3 -688.7770239 1.053655 F
|
|
4 -689.1764855 1.146647 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.653 bohr
|
|
inter-image distance = 1.913 bohr
|
|
|
|
------------------------------ iteration 2 ------------------------------
|
|
|
|
tcpu = 31.1 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 34.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 38.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.527114 eV
|
|
activation energy (<-) = 0.527114 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.1898456 1.118551 F
|
|
3 -688.7884101 1.044982 F
|
|
4 -689.1898461 1.118638 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.653 bohr
|
|
inter-image distance = 1.913 bohr
|
|
|
|
------------------------------ iteration 3 ------------------------------
|
|
|
|
tcpu = 42.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 48.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 54.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.356461 eV
|
|
activation energy (<-) = 0.356461 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3477798 0.513195 F
|
|
3 -688.9590632 0.899930 F
|
|
4 -689.3477877 0.513131 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.726 bohr
|
|
inter-image distance = 1.932 bohr
|
|
|
|
------------------------------ iteration 4 ------------------------------
|
|
|
|
tcpu = 60.5 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 67.6 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 74.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.210585 eV
|
|
activation energy (<-) = 0.210585 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3572628 0.502184 F
|
|
3 -689.1049390 0.709572 F
|
|
4 -689.3572492 0.502363 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.920 bohr
|
|
inter-image distance = 1.980 bohr
|
|
|
|
------------------------------ iteration 5 ------------------------------
|
|
|
|
tcpu = 81.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 85.9 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 91.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.229610 eV
|
|
activation energy (<-) = 0.229610 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3706392 0.269670 F
|
|
3 -689.0859146 0.741056 F
|
|
4 -689.3706330 0.269816 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.871 bohr
|
|
inter-image distance = 1.968 bohr
|
|
|
|
------------------------------ iteration 6 ------------------------------
|
|
|
|
tcpu = 95.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 99.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 103.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.218353 eV
|
|
activation energy (<-) = 0.218353 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3679755 0.325428 F
|
|
3 -689.0971707 0.722954 F
|
|
4 -689.3679680 0.325577 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.881 bohr
|
|
inter-image distance = 1.970 bohr
|
|
|
|
------------------------------ iteration 7 ------------------------------
|
|
|
|
tcpu = 106.7 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 109.6 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 113.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.211181 eV
|
|
activation energy (<-) = 0.211181 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3684390 0.313917 F
|
|
3 -689.1043430 0.710918 F
|
|
4 -689.3684323 0.314055 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.877 bohr
|
|
inter-image distance = 1.969 bohr
|
|
|
|
------------------------------ iteration 8 ------------------------------
|
|
|
|
tcpu = 116.1 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 121.6 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 128.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.082049 eV
|
|
activation energy (<-) = 0.082049 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3709997 0.505056 F
|
|
3 -689.2334752 0.392818 F
|
|
4 -689.3709980 0.505130 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.979 bohr
|
|
inter-image distance = 1.995 bohr
|
|
|
|
------------------------------ iteration 9 ------------------------------
|
|
|
|
tcpu = 133.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 137.6 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 142.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.091482 eV
|
|
activation energy (<-) = 0.091482 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3722617 0.385464 F
|
|
3 -689.2240426 0.427754 F
|
|
4 -689.3722608 0.385518 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.954 bohr
|
|
inter-image distance = 1.988 bohr
|
|
|
|
------------------------------ iteration 10 ------------------------------
|
|
|
|
tcpu = 146.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 150.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 155.0 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.083351 eV
|
|
activation energy (<-) = 0.083351 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3718947 0.416633 F
|
|
3 -689.2321727 0.398225 F
|
|
4 -689.3718932 0.416688 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.975 bohr
|
|
inter-image distance = 1.994 bohr
|
|
|
|
------------------------------ iteration 11 ------------------------------
|
|
|
|
tcpu = 158.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 162.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 164.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.083684 eV
|
|
activation energy (<-) = 0.083684 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3725006 0.359930 F
|
|
3 -689.2318403 0.398934 F
|
|
4 -689.3724993 0.359972 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.974 bohr
|
|
inter-image distance = 1.994 bohr
|
|
|
|
------------------------------ iteration 12 ------------------------------
|
|
|
|
tcpu = 168.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 171.8 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 177.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.075921 eV
|
|
activation energy (<-) = 0.075921 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3738855 0.213390 F
|
|
3 -689.2396027 0.369063 F
|
|
4 -689.3738843 0.213398 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 7.997 bohr
|
|
inter-image distance = 1.999 bohr
|
|
|
|
------------------------------ iteration 13 ------------------------------
|
|
|
|
tcpu = 180.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 185.6 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 190.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.060792 eV
|
|
activation energy (<-) = 0.060792 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3762758 0.089768 F
|
|
3 -689.2547325 0.299742 F
|
|
4 -689.3762753 0.089824 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.051 bohr
|
|
inter-image distance = 2.013 bohr
|
|
|
|
------------------------------ iteration 14 ------------------------------
|
|
|
|
tcpu = 195.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 198.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 202.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.058677 eV
|
|
activation energy (<-) = 0.058677 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3766422 0.110063 F
|
|
3 -689.2568468 0.288136 F
|
|
4 -689.3766419 0.110115 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.060 bohr
|
|
inter-image distance = 2.015 bohr
|
|
|
|
------------------------------ iteration 15 ------------------------------
|
|
|
|
tcpu = 205.7 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 208.6 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 211.7 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.059442 eV
|
|
activation energy (<-) = 0.059442 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3765189 0.081096 F
|
|
3 -689.2560822 0.291757 F
|
|
4 -689.3765185 0.081139 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.057 bohr
|
|
inter-image distance = 2.014 bohr
|
|
|
|
------------------------------ iteration 16 ------------------------------
|
|
|
|
tcpu = 214.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 216.9 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 220.7 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.058457 eV
|
|
activation energy (<-) = 0.058457 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3766144 0.075214 F
|
|
3 -689.2570668 0.286884 F
|
|
4 -689.3766141 0.075217 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.061 bohr
|
|
inter-image distance = 2.015 bohr
|
|
|
|
------------------------------ iteration 17 ------------------------------
|
|
|
|
tcpu = 223.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 226.9 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 231.8 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.046955 eV
|
|
activation energy (<-) = 0.046955 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3751822 0.202390 F
|
|
3 -689.2685694 0.217358 F
|
|
4 -689.3751813 0.202500 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.117 bohr
|
|
inter-image distance = 2.029 bohr
|
|
|
|
------------------------------ iteration 18 ------------------------------
|
|
|
|
tcpu = 235.7 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 239.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 242.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.049251 eV
|
|
activation energy (<-) = 0.049251 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3760689 0.132968 F
|
|
3 -689.2662730 0.232053 F
|
|
4 -689.3760684 0.133032 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.104 bohr
|
|
inter-image distance = 2.026 bohr
|
|
|
|
------------------------------ iteration 19 ------------------------------
|
|
|
|
tcpu = 246.5 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 250.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 254.5 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.052985 eV
|
|
activation energy (<-) = 0.052985 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3767766 0.062863 F
|
|
3 -689.2625390 0.255328 F
|
|
4 -689.3767763 0.062878 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.086 bohr
|
|
inter-image distance = 2.021 bohr
|
|
|
|
------------------------------ iteration 20 ------------------------------
|
|
|
|
tcpu = 258.7 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 262.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 265.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.050144 eV
|
|
activation energy (<-) = 0.050144 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3764380 0.092878 F
|
|
3 -689.2653802 0.237979 F
|
|
4 -689.3764376 0.092919 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.100 bohr
|
|
inter-image distance = 2.025 bohr
|
|
|
|
------------------------------ iteration 21 ------------------------------
|
|
|
|
tcpu = 269.5 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 271.8 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 274.7 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.049568 eV
|
|
activation energy (<-) = 0.049568 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3765335 0.085462 F
|
|
3 -689.2659557 0.234690 F
|
|
4 -689.3765332 0.085496 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.103 bohr
|
|
inter-image distance = 2.026 bohr
|
|
|
|
------------------------------ iteration 22 ------------------------------
|
|
|
|
tcpu = 277.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 281.0 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 285.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.037754 eV
|
|
activation energy (<-) = 0.037754 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3784723 0.071918 F
|
|
3 -689.2777699 0.141705 F
|
|
4 -689.3784727 0.072022 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.195 bohr
|
|
inter-image distance = 2.049 bohr
|
|
|
|
------------------------------ iteration 23 ------------------------------
|
|
|
|
tcpu = 289.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 292.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 296.0 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.037290 eV
|
|
activation energy (<-) = 0.037290 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3785271 0.075102 F
|
|
3 -689.2782345 0.136316 F
|
|
4 -689.3785275 0.075197 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.200 bohr
|
|
inter-image distance = 2.050 bohr
|
|
|
|
------------------------------ iteration 24 ------------------------------
|
|
|
|
tcpu = 298.3 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 301.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 304.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.035789 eV
|
|
activation energy (<-) = 0.035789 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3787610 0.089850 F
|
|
3 -689.2797354 0.119908 F
|
|
4 -689.3787614 0.089949 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.219 bohr
|
|
inter-image distance = 2.055 bohr
|
|
|
|
------------------------------ iteration 25 ------------------------------
|
|
|
|
tcpu = 307.7 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 310.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 314.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.036711 eV
|
|
activation energy (<-) = 0.036711 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3785799 0.074787 F
|
|
3 -689.2788135 0.129786 F
|
|
4 -689.3785803 0.074876 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.207 bohr
|
|
inter-image distance = 2.052 bohr
|
|
|
|
------------------------------ iteration 26 ------------------------------
|
|
|
|
tcpu = 317.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 319.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 322.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.036497 eV
|
|
activation energy (<-) = 0.036497 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3785486 0.065731 F
|
|
3 -689.2790272 0.128009 F
|
|
4 -689.3785488 0.065805 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.209 bohr
|
|
inter-image distance = 2.052 bohr
|
|
|
|
------------------------------ iteration 27 ------------------------------
|
|
|
|
tcpu = 324.7 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 328.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 333.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033624 eV
|
|
activation energy (<-) = 0.033624 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3777579 0.066395 F
|
|
3 -689.2819000 0.090688 F
|
|
4 -689.3777571 0.066525 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.249 bohr
|
|
inter-image distance = 2.062 bohr
|
|
|
|
------------------------------ iteration 28 ------------------------------
|
|
|
|
tcpu = 336.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 339.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 343.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.034142 eV
|
|
activation energy (<-) = 0.034142 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3780075 0.035241 F
|
|
3 -689.2813822 0.098382 F
|
|
4 -689.3780071 0.035312 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.240 bohr
|
|
inter-image distance = 2.060 bohr
|
|
|
|
------------------------------ iteration 29 ------------------------------
|
|
|
|
tcpu = 346.1 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 348.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 350.6 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.034084 eV
|
|
activation energy (<-) = 0.034084 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3780602 0.030527 F
|
|
3 -689.2814401 0.097673 F
|
|
4 -689.3780598 0.030583 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.241 bohr
|
|
inter-image distance = 2.060 bohr
|
|
|
|
------------------------------ iteration 30 ------------------------------
|
|
|
|
tcpu = 352.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 354.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 358.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033768 eV
|
|
activation energy (<-) = 0.033768 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3833440 0.044142 F
|
|
3 -689.2817565 0.092807 F
|
|
4 -689.3833363 0.044217 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.247 bohr
|
|
inter-image distance = 2.062 bohr
|
|
|
|
------------------------------ iteration 31 ------------------------------
|
|
|
|
tcpu = 359.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 361.9 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 365.6 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033392 eV
|
|
activation energy (<-) = 0.033391 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3779031 0.055243 F
|
|
3 -689.2821327 0.086688 F
|
|
4 -689.3779026 0.055323 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.253 bohr
|
|
inter-image distance = 2.063 bohr
|
|
|
|
------------------------------ iteration 32 ------------------------------
|
|
|
|
tcpu = 367.7 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 370.0 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 373.6 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.032630 eV
|
|
activation energy (<-) = 0.032630 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3777550 0.079373 F
|
|
3 -689.2828939 0.073183 F
|
|
4 -689.3777543 0.079468 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.268 bohr
|
|
inter-image distance = 2.067 bohr
|
|
|
|
------------------------------ iteration 33 ------------------------------
|
|
|
|
tcpu = 376.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 379.6 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 384.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.030920 eV
|
|
activation energy (<-) = 0.030920 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3770117 0.171854 F
|
|
3 -689.2846044 0.021214 F
|
|
4 -689.3770105 0.172009 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.328 bohr
|
|
inter-image distance = 2.082 bohr
|
|
|
|
------------------------------ iteration 34 ------------------------------
|
|
|
|
tcpu = 387.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 390.8 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 395.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.031514 eV
|
|
activation energy (<-) = 0.031514 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3775235 0.117758 F
|
|
3 -689.2840100 0.045795 F
|
|
4 -689.3775227 0.117872 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.298 bohr
|
|
inter-image distance = 2.075 bohr
|
|
|
|
------------------------------ iteration 35 ------------------------------
|
|
|
|
tcpu = 398.3 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 400.6 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 402.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.033764 eV
|
|
activation energy (<-) = 0.033764 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3776809 0.104561 F
|
|
3 -689.2817597 0.045957 F
|
|
4 -689.3776803 0.104655 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.299 bohr
|
|
inter-image distance = 2.075 bohr
|
|
|
|
------------------------------ iteration 36 ------------------------------
|
|
|
|
tcpu = 404.5 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 408.1 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 411.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.031420 eV
|
|
activation energy (<-) = 0.031420 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3155242 0.011044 T
|
|
2 -689.3783218 0.048385 F
|
|
3 -689.2841045 0.043160 F
|
|
4 -689.3783218 0.048393 F
|
|
5 -689.3155241 0.011084 T
|
|
|
|
path length = 8.304 bohr
|
|
inter-image distance = 2.076 bohr
|
|
|
|
---------------------------------------------------------------------------
|
|
|
|
|
|
neb: convergence achieved in 36 iterations
|
|
|
|
NEB : 8m31.63s CPU 6m54.75s WALL
|
|
|
|
|
|
This run was terminated on: 18:52:38 26Aug2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|