mirror of https://gitlab.com/QEF/q-e.git
659 lines
22 KiB
Plaintext
659 lines
22 KiB
Plaintext
|
|
Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 11:58:21
|
|
|
|
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), running on 2 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 2
|
|
|
|
parsing_file_name: H2+H.in
|
|
Reading input from pw_1.in
|
|
Warning: card &IONS ignored
|
|
Warning: card / ignored
|
|
file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
|
|
Reading input from pw_2.in
|
|
Warning: card &IONS ignored
|
|
Warning: card / ignored
|
|
file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
|
|
|
|
initial path length = 4.2553 bohr
|
|
initial inter-image distance = 0.7092 bohr
|
|
|
|
string_method = neb
|
|
restart_mode = from_scratch
|
|
opt_scheme = broyden
|
|
num_of_images = 7
|
|
nstep_path = 20
|
|
CI_scheme = auto
|
|
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 = 0.1000 eV / A
|
|
|
|
------------------------------ iteration 1 ------------------------------
|
|
|
|
tcpu = 0.0 self-consistency for image 1
|
|
tcpu = 0.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 0.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 0.7 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 0.9 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 1.1 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 1.4 self-consistency for image 7
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 1.705732 eV
|
|
activation energy (<-) = 1.705733 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.0010554 2.084207 F
|
|
3 -48.1936707 2.303349 F
|
|
4 -47.7958353 1.708822 F
|
|
5 -48.1936704 2.303535 F
|
|
6 -49.0010554 2.084320 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 4.255 bohr
|
|
inter-image distance = 0.709 bohr
|
|
|
|
------------------------------ iteration 2 ------------------------------
|
|
|
|
tcpu = 1.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 1.8 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 2.0 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 2.3 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 2.5 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 1.463699 eV
|
|
activation energy (<-) = 1.463699 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.1182336 1.626445 F
|
|
3 -48.3973425 2.006053 F
|
|
4 -48.0378687 1.728198 F
|
|
5 -48.3973693 2.006055 F
|
|
6 -49.1182466 1.626407 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 4.293 bohr
|
|
inter-image distance = 0.715 bohr
|
|
|
|
------------------------------ iteration 3 ------------------------------
|
|
|
|
tcpu = 2.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 3.0 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 3.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 3.4 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 3.6 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 1.098897 eV
|
|
activation energy (<-) = 1.098897 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.3117412 1.332370 F
|
|
3 -48.7120621 1.599166 F
|
|
4 -48.4026708 1.696448 F
|
|
5 -48.7120663 1.599145 F
|
|
6 -49.3117556 1.332258 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 4.457 bohr
|
|
inter-image distance = 0.743 bohr
|
|
|
|
------------------------------ iteration 4 ------------------------------
|
|
|
|
tcpu = 3.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4.0 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4.5 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 4.7 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.735913 eV
|
|
activation energy (<-) = 0.735914 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4419562 0.967055 F
|
|
3 -49.0138453 1.611289 F
|
|
4 -48.7656543 1.534886 F
|
|
5 -49.0138367 1.611281 F
|
|
6 -49.4419608 0.966933 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 4.720 bohr
|
|
inter-image distance = 0.787 bohr
|
|
|
|
------------------------------ iteration 5 ------------------------------
|
|
|
|
tcpu = 4.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 5.1 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 5.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 5.5 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 5.7 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.416412 eV
|
|
activation energy (<-) = 0.416412 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4475332 1.270246 F
|
|
3 -49.2552658 1.404920 F
|
|
4 -49.0851556 1.144448 F
|
|
5 -49.2552524 1.404933 F
|
|
6 -49.4475313 1.270159 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.051 bohr
|
|
inter-image distance = 0.842 bohr
|
|
|
|
------------------------------ iteration 6 ------------------------------
|
|
|
|
tcpu = 5.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 6.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 6.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 6.6 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 6.7 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.212463 eV
|
|
activation energy (<-) = 0.212463 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.3551676 2.334362 F
|
|
3 -49.3494449 1.813852 F
|
|
4 -49.2891047 0.273041 F
|
|
5 -49.3494450 1.813644 F
|
|
6 -49.3551733 2.334244 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.415 bohr
|
|
inter-image distance = 0.903 bohr
|
|
|
|
------------------------------ iteration 7 ------------------------------
|
|
|
|
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 = 7.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 7.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 7.6 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 7.8 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.309326 eV
|
|
activation energy (<-) = 0.309326 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4632936 0.843270 F
|
|
3 -49.3388129 0.644250 F
|
|
4 -49.1922420 0.868255 F
|
|
5 -49.3388028 0.644294 F
|
|
6 -49.4632925 0.843178 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.104 bohr
|
|
inter-image distance = 0.851 bohr
|
|
|
|
------------------------------ iteration 8 ------------------------------
|
|
|
|
tcpu = 8.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 8.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 8.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 8.6 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 8.8 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.258048 eV
|
|
activation energy (<-) = 0.258049 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4700369 0.152299 F
|
|
3 -49.3626697 0.444404 F
|
|
4 -49.2435194 0.651383 F
|
|
5 -49.3626626 0.444442 F
|
|
6 -49.4700359 0.152280 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.153 bohr
|
|
inter-image distance = 0.859 bohr
|
|
|
|
------------------------------ iteration 9 ------------------------------
|
|
|
|
tcpu = 9.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 9.1 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 9.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 9.5 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 9.7 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.223949 eV
|
|
activation energy (<-) = 0.223950 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4688421 0.342532 F
|
|
3 -49.3763938 0.367513 F
|
|
4 -49.2776181 0.412502 F
|
|
5 -49.3763885 0.367501 F
|
|
6 -49.4688408 0.342525 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.215 bohr
|
|
inter-image distance = 0.869 bohr
|
|
|
|
------------------------------ iteration 10 ------------------------------
|
|
|
|
tcpu = 9.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 10.1 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 10.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 10.4 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 10.6 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.219790 eV
|
|
activation energy (<-) = 0.219791 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4707428 0.170911 F
|
|
3 -49.3718406 0.271172 F
|
|
4 -49.2817773 0.369401 F
|
|
5 -49.3718355 0.271172 F
|
|
6 -49.4707415 0.170914 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.215 bohr
|
|
inter-image distance = 0.869 bohr
|
|
|
|
------------------------------ iteration 11 ------------------------------
|
|
|
|
tcpu = 10.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 11.0 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 11.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 11.3 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 11.5 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.213889 eV
|
|
activation energy (<-) = 0.213889 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4700575 0.049855 F
|
|
3 -49.3706682 0.177752 F
|
|
4 -49.2876788 0.294954 F
|
|
5 -49.3706631 0.177758 F
|
|
6 -49.4700562 0.049861 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.241 bohr
|
|
inter-image distance = 0.873 bohr
|
|
|
|
------------------------------ iteration 12 ------------------------------
|
|
|
|
tcpu = 11.7 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 11.9 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 12.0 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 12.2 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 12.4 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.205165 eV
|
|
activation energy (<-) = 0.205166 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4688202 0.141150 F
|
|
3 -49.3705417 0.080860 F
|
|
4 -49.2964022 0.094286 F
|
|
5 -49.3705370 0.080861 F
|
|
6 -49.4688188 0.141147 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.294 bohr
|
|
inter-image distance = 0.882 bohr
|
|
|
|
------------------------------ iteration 13 ------------------------------
|
|
|
|
tcpu = 12.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 12.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 12.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 13.1 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 13.3 self-consistency for image 6
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.204267 eV
|
|
activation energy (<-) = 0.204268 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015676 0.013574 T
|
|
2 -49.4685891 0.045472 F
|
|
3 -49.3702197 0.042450 F
|
|
4 -49.2973002 0.017308 F
|
|
5 -49.3702150 0.042447 F
|
|
6 -49.4685876 0.045472 F
|
|
7 -49.5015679 0.011781 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.312 bohr
|
|
inter-image distance = 0.885 bohr
|
|
|
|
---------------------------------------------------------------------------
|
|
|
|
|
|
neb: convergence achieved in 13 iterations
|
|
|
|
NEB : 13.26s CPU 13.44s WALL
|
|
|
|
|
|
This run was terminated on: 11:58:35 8Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|