mirror of https://gitlab.com/QEF/q-e.git
394 lines
16 KiB
Plaintext
394 lines
16 KiB
Plaintext
|
|
Program NEB v.5.0.2 (svn rev. 9400) starts on 16Jan2013 at 10:19:29
|
|
|
|
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 = 0.7092 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 = 0.4 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 = 2.3 self-consistency for image 7
|
|
|
|
activation energy (->) = 1.705733 eV
|
|
activation energy (<-) = 1.705733 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.0010554 2.084253 F
|
|
3 -48.1936706 2.303353 F
|
|
4 -47.7958353 1.708818 F
|
|
5 -48.1936706 2.303354 F
|
|
6 -49.0010554 2.084251 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 4.255 bohr
|
|
inter-image distance = 0.709 bohr
|
|
|
|
------------------------------ iteration 2 ------------------------------
|
|
|
|
tcpu = 2.7 self-consistency for image 2
|
|
tcpu = 3.0 self-consistency for image 3
|
|
tcpu = 3.5 self-consistency for image 4
|
|
tcpu = 4.0 self-consistency for image 5
|
|
tcpu = 4.4 self-consistency for image 6
|
|
|
|
activation energy (->) = 1.463700 eV
|
|
activation energy (<-) = 1.463700 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.1182388 1.626453 F
|
|
3 -48.3973431 2.006057 F
|
|
4 -48.0378681 1.727829 F
|
|
5 -48.3973432 2.006056 F
|
|
6 -49.1182386 1.626454 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 4.293 bohr
|
|
inter-image distance = 0.715 bohr
|
|
|
|
------------------------------ iteration 3 ------------------------------
|
|
|
|
tcpu = 4.7 self-consistency for image 2
|
|
tcpu = 5.0 self-consistency for image 3
|
|
tcpu = 5.4 self-consistency for image 4
|
|
tcpu = 5.7 self-consistency for image 5
|
|
tcpu = 6.1 self-consistency for image 6
|
|
|
|
activation energy (->) = 1.098952 eV
|
|
activation energy (<-) = 1.098952 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.3117506 1.332381 F
|
|
3 -48.7120713 1.599242 F
|
|
4 -48.4026163 1.696434 F
|
|
5 -48.7120713 1.599242 F
|
|
6 -49.3117506 1.332381 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 4.457 bohr
|
|
inter-image distance = 0.743 bohr
|
|
|
|
------------------------------ iteration 4 ------------------------------
|
|
|
|
tcpu = 6.4 self-consistency for image 2
|
|
tcpu = 6.8 self-consistency for image 3
|
|
tcpu = 7.1 self-consistency for image 4
|
|
tcpu = 7.5 self-consistency for image 5
|
|
tcpu = 7.8 self-consistency for image 6
|
|
|
|
activation energy (->) = 0.735985 eV
|
|
activation energy (<-) = 0.735985 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.4419630 0.966971 F
|
|
3 -49.0138406 1.611114 F
|
|
4 -48.7655828 1.534932 F
|
|
5 -49.0138406 1.611114 F
|
|
6 -49.4419631 0.966970 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 4.720 bohr
|
|
inter-image distance = 0.787 bohr
|
|
|
|
------------------------------ iteration 5 ------------------------------
|
|
|
|
tcpu = 8.1 self-consistency for image 2
|
|
tcpu = 8.6 self-consistency for image 3
|
|
tcpu = 8.9 self-consistency for image 4
|
|
tcpu = 9.3 self-consistency for image 5
|
|
tcpu = 9.6 self-consistency for image 6
|
|
|
|
activation energy (->) = 0.416478 eV
|
|
activation energy (<-) = 0.416478 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.4475250 1.270339 F
|
|
3 -49.2552557 1.404963 F
|
|
4 -49.0850904 1.144568 F
|
|
5 -49.2552557 1.404963 F
|
|
6 -49.4475250 1.270340 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.051 bohr
|
|
inter-image distance = 0.842 bohr
|
|
|
|
------------------------------ iteration 6 ------------------------------
|
|
|
|
tcpu = 10.0 self-consistency for image 2
|
|
tcpu = 10.3 self-consistency for image 3
|
|
tcpu = 10.6 self-consistency for image 4
|
|
tcpu = 10.9 self-consistency for image 5
|
|
tcpu = 11.2 self-consistency for image 6
|
|
|
|
activation energy (->) = 0.212478 eV
|
|
activation energy (<-) = 0.212478 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.3551740 2.334406 F
|
|
3 -49.3494416 1.813891 F
|
|
4 -49.2890901 0.273272 F
|
|
5 -49.3494416 1.813891 F
|
|
6 -49.3551739 2.334407 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.415 bohr
|
|
inter-image distance = 0.903 bohr
|
|
|
|
------------------------------ iteration 7 ------------------------------
|
|
|
|
tcpu = 11.6 self-consistency for image 2
|
|
tcpu = 11.9 self-consistency for image 3
|
|
tcpu = 12.2 self-consistency for image 4
|
|
tcpu = 12.6 self-consistency for image 5
|
|
tcpu = 12.9 self-consistency for image 6
|
|
|
|
activation energy (->) = 0.309363 eV
|
|
activation energy (<-) = 0.309363 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.4632942 0.843278 F
|
|
3 -49.3388149 0.644126 F
|
|
4 -49.1922046 0.868380 F
|
|
5 -49.3388149 0.644126 F
|
|
6 -49.4632942 0.843278 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.104 bohr
|
|
inter-image distance = 0.851 bohr
|
|
|
|
------------------------------ iteration 8 ------------------------------
|
|
|
|
tcpu = 13.3 self-consistency for image 2
|
|
tcpu = 13.6 self-consistency for image 3
|
|
tcpu = 13.9 self-consistency for image 4
|
|
tcpu = 14.3 self-consistency for image 5
|
|
tcpu = 14.6 self-consistency for image 6
|
|
|
|
activation energy (->) = 0.258069 eV
|
|
activation energy (<-) = 0.258069 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.4700362 0.152377 F
|
|
3 -49.3626688 0.444355 F
|
|
4 -49.2434989 0.651488 F
|
|
5 -49.3626688 0.444355 F
|
|
6 -49.4700362 0.152377 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.153 bohr
|
|
inter-image distance = 0.859 bohr
|
|
|
|
------------------------------ iteration 9 ------------------------------
|
|
|
|
tcpu = 14.9 self-consistency for image 2
|
|
tcpu = 15.2 self-consistency for image 3
|
|
tcpu = 15.5 self-consistency for image 4
|
|
tcpu = 15.8 self-consistency for image 5
|
|
tcpu = 16.1 self-consistency for image 6
|
|
|
|
activation energy (->) = 0.223954 eV
|
|
activation energy (<-) = 0.223954 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.4688413 0.342583 F
|
|
3 -49.3763939 0.367556 F
|
|
4 -49.2776137 0.412540 F
|
|
5 -49.3763939 0.367556 F
|
|
6 -49.4688412 0.342583 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.215 bohr
|
|
inter-image distance = 0.869 bohr
|
|
|
|
------------------------------ iteration 10 ------------------------------
|
|
|
|
tcpu = 16.4 self-consistency for image 2
|
|
tcpu = 16.7 self-consistency for image 3
|
|
tcpu = 16.9 self-consistency for image 4
|
|
tcpu = 17.2 self-consistency for image 5
|
|
tcpu = 17.5 self-consistency for image 6
|
|
|
|
activation energy (->) = 0.219795 eV
|
|
activation energy (<-) = 0.219795 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.4707425 0.170919 F
|
|
3 -49.3718391 0.271197 F
|
|
4 -49.2817732 0.369473 F
|
|
5 -49.3718390 0.271197 F
|
|
6 -49.4707425 0.170919 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.215 bohr
|
|
inter-image distance = 0.869 bohr
|
|
|
|
------------------------------ iteration 11 ------------------------------
|
|
|
|
tcpu = 17.8 self-consistency for image 2
|
|
tcpu = 18.1 self-consistency for image 3
|
|
tcpu = 18.5 self-consistency for image 4
|
|
tcpu = 18.8 self-consistency for image 5
|
|
tcpu = 19.1 self-consistency for image 6
|
|
|
|
activation energy (->) = 0.213892 eV
|
|
activation energy (<-) = 0.213892 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.4700571 0.049877 F
|
|
3 -49.3706659 0.177754 F
|
|
4 -49.2876762 0.295003 F
|
|
5 -49.3706659 0.177754 F
|
|
6 -49.4700571 0.049877 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.241 bohr
|
|
inter-image distance = 0.873 bohr
|
|
|
|
------------------------------ iteration 12 ------------------------------
|
|
|
|
tcpu = 19.4 self-consistency for image 2
|
|
tcpu = 19.7 self-consistency for image 3
|
|
tcpu = 19.9 self-consistency for image 4
|
|
tcpu = 20.3 self-consistency for image 5
|
|
tcpu = 20.5 self-consistency for image 6
|
|
|
|
activation energy (->) = 0.205166 eV
|
|
activation energy (<-) = 0.205166 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.4688200 0.140824 F
|
|
3 -49.3705396 0.080888 F
|
|
4 -49.2964018 0.094310 F
|
|
5 -49.3705396 0.080888 F
|
|
6 -49.4688200 0.140824 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.294 bohr
|
|
inter-image distance = 0.882 bohr
|
|
|
|
------------------------------ iteration 13 ------------------------------
|
|
|
|
tcpu = 20.8 self-consistency for image 2
|
|
tcpu = 21.1 self-consistency for image 3
|
|
tcpu = 21.3 self-consistency for image 4
|
|
tcpu = 21.6 self-consistency for image 5
|
|
tcpu = 21.9 self-consistency for image 6
|
|
|
|
activation energy (->) = 0.204266 eV
|
|
activation energy (<-) = 0.204266 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -49.5015679 0.011550 T
|
|
2 -49.4685857 0.045279 F
|
|
3 -49.3702133 0.042294 F
|
|
4 -49.2973017 0.016886 F
|
|
5 -49.3702133 0.042294 F
|
|
6 -49.4685857 0.045279 F
|
|
7 -49.5015679 0.011559 T
|
|
|
|
climbing image = 4
|
|
|
|
path length = 5.312 bohr
|
|
inter-image distance = 0.885 bohr
|
|
|
|
---------------------------------------------------------------------------
|
|
|
|
|
|
neb: convergence achieved in 13 iterations
|
|
|
|
NEB : 40.31s CPU 22.15s WALL
|
|
|
|
|
|
This run was terminated on: 10:19:51 16Jan2013
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|