mirror of https://gitlab.com/QEF/q-e.git
1341 lines
48 KiB
Plaintext
1341 lines
48 KiB
Plaintext
|
|
Program NEB v.6.1 (svn rev. 13369) starts on 26Aug2017 at 20: 2:13
|
|
|
|
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_fcp0.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
|
|
target Fermi energy = -4.5239 eV
|
|
Fermi_thr = 0.0136 V
|
|
|
|
------------------------------ iteration 1 ------------------------------
|
|
|
|
tcpu = 0.1 self-consistency for image 1
|
|
tcpu = 10.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 29.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 42.7 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 59.1 self-consistency for image 5
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.538553 eV
|
|
activation energy (<-) = 0.538552 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.1734677 1.156662 F
|
|
3 -688.7735726 1.066850 F
|
|
4 -689.1734713 1.156602 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.463254 -0.060693 0.000000
|
|
3 -4.464196 -0.059751 0.000000
|
|
4 -4.461806 -0.062141 0.000000
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 7.653 bohr
|
|
inter-image distance = 1.913 bohr
|
|
|
|
------------------------------ iteration 2 ------------------------------
|
|
|
|
tcpu = 71.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 77.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 82.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.527108 eV
|
|
activation energy (<-) = 0.527107 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.1868324 1.129923 F
|
|
3 -688.7850175 1.059768 F
|
|
4 -689.1868338 1.130622 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.460724 -0.063223 0.000446
|
|
3 -4.465752 -0.058195 0.000439
|
|
4 -4.460489 -0.063458 0.000457
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 7.653 bohr
|
|
inter-image distance = 1.913 bohr
|
|
|
|
------------------------------ iteration 3 ------------------------------
|
|
|
|
tcpu = 87.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 99.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 111.5 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.353652 eV
|
|
activation energy (<-) = 0.353651 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3471480 0.517495 F
|
|
3 -688.9584734 0.909497 F
|
|
4 -689.3472097 0.517224 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.298270 -0.225677 -0.001464
|
|
3 -4.386657 -0.137290 0.002197
|
|
4 -4.298518 -0.225429 -0.001460
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 7.726 bohr
|
|
inter-image distance = 1.932 bohr
|
|
|
|
------------------------------ iteration 4 ------------------------------
|
|
|
|
tcpu = 123.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 136.0 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 148.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.207002 eV
|
|
activation energy (<-) = 0.207001 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3565780 0.495213 F
|
|
3 -689.1051230 0.715194 F
|
|
4 -689.3564616 0.496094 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.270652 -0.253295 0.001189
|
|
3 -4.223597 -0.300350 -0.000854
|
|
4 -4.270506 -0.253441 0.001208
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 7.919 bohr
|
|
inter-image distance = 1.980 bohr
|
|
|
|
------------------------------ iteration 5 ------------------------------
|
|
|
|
tcpu = 161.3 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 168.8 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 176.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.224038 eV
|
|
activation energy (<-) = 0.224037 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3705267 0.282927 F
|
|
3 -689.0880878 0.741425 F
|
|
4 -689.3704704 0.284246 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.116345 -0.407602 -0.006462
|
|
3 -4.363760 -0.160187 0.004766
|
|
4 -4.116417 -0.407530 -0.006448
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 7.873 bohr
|
|
inter-image distance = 1.968 bohr
|
|
|
|
------------------------------ iteration 6 ------------------------------
|
|
|
|
tcpu = 183.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 190.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 196.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.213074 eV
|
|
activation energy (<-) = 0.213073 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3679350 0.324533 F
|
|
3 -689.0990511 0.727419 F
|
|
4 -689.3678708 0.325814 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.391274 -0.132673 0.005851
|
|
3 -4.470357 -0.053590 0.009605
|
|
4 -4.391494 -0.132453 0.005863
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 7.881 bohr
|
|
inter-image distance = 1.970 bohr
|
|
|
|
------------------------------ iteration 7 ------------------------------
|
|
|
|
tcpu = 203.1 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 209.9 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 216.0 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.205030 eV
|
|
activation energy (<-) = 0.205029 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3692399 0.305603 F
|
|
3 -689.1070952 0.715523 F
|
|
4 -689.3691853 0.306777 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.486927 -0.037020 0.009859
|
|
3 -4.497065 -0.026882 0.011224
|
|
4 -4.487042 -0.036905 0.009864
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 7.876 bohr
|
|
inter-image distance = 1.969 bohr
|
|
|
|
------------------------------ iteration 8 ------------------------------
|
|
|
|
tcpu = 222.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 232.8 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 244.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.079209 eV
|
|
activation energy (<-) = 0.079208 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3732139 0.470992 F
|
|
3 -689.2329165 0.409006 F
|
|
4 -689.3731946 0.471439 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.562851 0.038904 0.010977
|
|
3 -4.433322 -0.090625 0.012036
|
|
4 -4.562088 0.038141 0.010979
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 7.970 bohr
|
|
inter-image distance = 1.993 bohr
|
|
|
|
------------------------------ iteration 9 ------------------------------
|
|
|
|
tcpu = 254.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 258.8 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 264.6 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.082171 eV
|
|
activation energy (<-) = 0.082170 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3737893 0.398709 F
|
|
3 -689.2299544 0.417658 F
|
|
4 -689.3737826 0.399106 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.542134 0.018187 0.010404
|
|
3 -4.410572 -0.113375 0.010882
|
|
4 -4.542588 0.018641 0.010412
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 7.963 bohr
|
|
inter-image distance = 1.991 bohr
|
|
|
|
------------------------------ iteration 10 ------------------------------
|
|
|
|
tcpu = 269.4 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 275.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 280.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.074805 eV
|
|
activation energy (<-) = 0.074804 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3734035 0.423781 F
|
|
3 -689.2373207 0.398113 F
|
|
4 -689.3733817 0.424390 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.535371 0.011424 0.009901
|
|
3 -4.481649 -0.042298 0.014307
|
|
4 -4.534663 0.010716 0.009870
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 7.981 bohr
|
|
inter-image distance = 1.995 bohr
|
|
|
|
------------------------------ iteration 11 ------------------------------
|
|
|
|
tcpu = 286.1 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 290.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 296.6 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.070143 eV
|
|
activation energy (<-) = 0.070142 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3740527 0.346983 F
|
|
3 -689.2419823 0.381360 F
|
|
4 -689.3740376 0.347212 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.521355 -0.002592 0.009556
|
|
3 -4.506263 -0.017684 0.015584
|
|
4 -4.521301 -0.002646 0.009547
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 7.993 bohr
|
|
inter-image distance = 1.998 bohr
|
|
|
|
------------------------------ iteration 12 ------------------------------
|
|
|
|
tcpu = 301.3 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 309.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 324.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.026274 eV
|
|
activation energy (<-) = 0.026273 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3719049 0.457619 F
|
|
3 -689.2858512 0.043710 F
|
|
4 -689.3718993 0.459295 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.493591 -0.030356 0.009620
|
|
3 -4.485008 -0.038939 0.016119
|
|
4 -4.493181 -0.030766 0.009611
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.342 bohr
|
|
inter-image distance = 2.086 bohr
|
|
|
|
------------------------------ iteration 13 ------------------------------
|
|
|
|
tcpu = 333.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 340.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 350.5 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.037770 eV
|
|
activation energy (<-) = 0.037769 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3760986 0.160028 F
|
|
3 -689.2743554 0.192008 F
|
|
4 -689.3760712 0.159874 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.505853 -0.018094 0.009550
|
|
3 -4.474228 -0.049719 0.015140
|
|
4 -4.505165 -0.018782 0.009541
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.155 bohr
|
|
inter-image distance = 2.039 bohr
|
|
|
|
------------------------------ iteration 14 ------------------------------
|
|
|
|
tcpu = 357.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 362.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 368.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.035746 eV
|
|
activation energy (<-) = 0.035745 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3764274 0.145954 F
|
|
3 -689.2763792 0.187271 F
|
|
4 -689.3764070 0.146325 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.502718 -0.021229 0.009447
|
|
3 -4.505250 -0.018697 0.016642
|
|
4 -4.502695 -0.021252 0.009431
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.169 bohr
|
|
inter-image distance = 2.042 bohr
|
|
|
|
------------------------------ iteration 15 ------------------------------
|
|
|
|
tcpu = 373.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 377.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 380.6 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.035428 eV
|
|
activation energy (<-) = 0.035427 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3769349 0.142654 F
|
|
3 -689.2766974 0.179667 F
|
|
4 -689.3769189 0.142717 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.517109 -0.006838 0.010088
|
|
3 -4.521186 -0.002761 0.017207
|
|
4 -4.517089 -0.006858 0.010073
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.168 bohr
|
|
inter-image distance = 2.042 bohr
|
|
|
|
------------------------------ iteration 16 ------------------------------
|
|
|
|
tcpu = 384.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 389.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 395.5 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.034152 eV
|
|
activation energy (<-) = 0.034151 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3783627 0.113834 F
|
|
3 -689.2779733 0.169545 F
|
|
4 -689.3783357 0.113085 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.518515 -0.005432 0.010295
|
|
3 -4.519050 -0.004897 0.017290
|
|
4 -4.515264 -0.008683 0.010280
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.175 bohr
|
|
inter-image distance = 2.044 bohr
|
|
|
|
------------------------------ iteration 17 ------------------------------
|
|
|
|
tcpu = 401.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 406.0 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 411.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.031974 eV
|
|
activation energy (<-) = 0.031973 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3788126 0.065035 F
|
|
3 -689.2801517 0.146143 F
|
|
4 -689.3787071 0.065467 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.513943 -0.010004 0.010459
|
|
3 -4.512468 -0.011479 0.017142
|
|
4 -4.503956 -0.019991 0.010018
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.192 bohr
|
|
inter-image distance = 2.048 bohr
|
|
|
|
------------------------------ iteration 18 ------------------------------
|
|
|
|
tcpu = 416.9 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 419.9 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 424.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.031720 eV
|
|
activation energy (<-) = 0.031719 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.4054632 0.060908 F
|
|
3 -689.2804053 0.140707 F
|
|
4 -689.4061553 0.061250 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.508824 -0.015123 0.010157
|
|
3 -4.518374 -0.005573 0.017400
|
|
4 -4.519147 -0.004800 0.010481
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.193 bohr
|
|
inter-image distance = 2.048 bohr
|
|
|
|
broyden uphill step : history is reset
|
|
|
|
|
|
------------------------------ iteration 19 ------------------------------
|
|
|
|
tcpu = 427.3 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 430.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 434.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.031516 eV
|
|
activation energy (<-) = 0.031515 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3789703 0.055925 F
|
|
3 -689.2806092 0.143303 F
|
|
4 -689.3789704 0.056944 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.518183 -0.005764 0.010613
|
|
3 -4.520017 -0.003929 0.017568
|
|
4 -4.518749 -0.005198 0.010626
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.196 bohr
|
|
inter-image distance = 2.049 bohr
|
|
|
|
------------------------------ iteration 20 ------------------------------
|
|
|
|
tcpu = 437.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 444.9 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 455.8 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.026168 eV
|
|
activation energy (<-) = 0.026167 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3806880 0.100993 F
|
|
3 -689.2859578 0.059441 F
|
|
4 -689.3806465 0.104491 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.509681 -0.014266 0.010787
|
|
3 -4.518255 -0.005692 0.017687
|
|
4 -4.503075 -0.020872 0.010469
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.288 bohr
|
|
inter-image distance = 2.072 bohr
|
|
|
|
------------------------------ iteration 21 ------------------------------
|
|
|
|
tcpu = 463.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 468.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 473.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.027494 eV
|
|
activation energy (<-) = 0.027493 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3800615 0.041135 F
|
|
3 -689.2846312 0.082491 F
|
|
4 -689.3801351 0.043412 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.508943 -0.015004 0.010495
|
|
3 -4.517742 -0.006205 0.017515
|
|
4 -4.514048 -0.009899 0.010678
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.257 bohr
|
|
inter-image distance = 2.064 bohr
|
|
|
|
------------------------------ iteration 22 ------------------------------
|
|
|
|
tcpu = 478.1 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 481.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 485.4 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.027368 eV
|
|
activation energy (<-) = 0.027367 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3801552 0.037827 F
|
|
3 -689.2847575 0.079470 F
|
|
4 -689.3801571 0.039530 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.519055 -0.004892 0.010949
|
|
3 -4.519679 -0.004268 0.017703
|
|
4 -4.517381 -0.006566 0.010867
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.259 bohr
|
|
inter-image distance = 2.065 bohr
|
|
|
|
------------------------------ iteration 23 ------------------------------
|
|
|
|
tcpu = 488.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 491.0 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 495.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.027110 eV
|
|
activation energy (<-) = 0.027109 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3991952 0.036318 F
|
|
3 -689.2850157 0.081613 F
|
|
4 -689.3996458 0.037975 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.525427 0.001480 0.011096
|
|
3 -4.525731 0.001784 0.017832
|
|
4 -4.524618 0.000671 0.011065
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.262 bohr
|
|
inter-image distance = 2.065 bohr
|
|
|
|
------------------------------ iteration 24 ------------------------------
|
|
|
|
tcpu = 498.5 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 501.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 503.9 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.000001 eV
|
|
activation energy (<-) = 0.000000 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3801571 0.029481 F
|
|
3 -689.4017644 0.087644 F
|
|
4 -689.3801683 0.031004 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.522578 -0.001369 0.011062
|
|
3 -4.526340 0.002393 0.017794
|
|
4 -4.521822 -0.002125 0.011047
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.265 bohr
|
|
inter-image distance = 2.066 bohr
|
|
|
|
------------------------------ iteration 25 ------------------------------
|
|
|
|
tcpu = 506.7 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 510.2 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 516.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.026642 eV
|
|
activation energy (<-) = 0.026641 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3800737 0.017401 F
|
|
3 -689.2854831 0.069147 F
|
|
4 -689.3800923 0.018278 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.520104 -0.003843 0.011079
|
|
3 -4.523892 -0.000055 0.017866
|
|
4 -4.520261 -0.003686 0.011061
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.273 bohr
|
|
inter-image distance = 2.068 bohr
|
|
|
|
------------------------------ iteration 26 ------------------------------
|
|
|
|
tcpu = 519.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 523.0 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 528.8 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.025941 eV
|
|
activation energy (<-) = 0.025940 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3798789 0.012540 F
|
|
3 -689.2861850 0.052995 F
|
|
4 -689.3799089 0.013333 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.517720 -0.006227 0.011053
|
|
3 -4.523387 -0.000560 0.017864
|
|
4 -4.519485 -0.004462 0.011028
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.291 bohr
|
|
inter-image distance = 2.073 bohr
|
|
|
|
------------------------------ iteration 27 ------------------------------
|
|
|
|
tcpu = 533.0 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 540.4 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 562.1 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.070479 eV
|
|
activation energy (<-) = 0.070478 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3662822 0.806188 F
|
|
3 -689.2416468 0.310673 F
|
|
4 -689.3634375 0.835235 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.512024 -0.011923 0.011120
|
|
3 -4.567571 0.043624 0.017866
|
|
4 -4.513788 -0.010159 0.011163
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.867 bohr
|
|
inter-image distance = 2.217 bohr
|
|
|
|
------------------------------ iteration 28 ------------------------------
|
|
|
|
tcpu = 570.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 576.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 598.2 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.024568 eV
|
|
activation energy (<-) = 0.024567 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3793791 0.097950 F
|
|
3 -689.2875572 0.001828 F
|
|
4 -689.3792890 0.100188 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.520382 -0.003565 0.010980
|
|
3 -4.526021 0.002074 0.017864
|
|
4 -4.517776 -0.006171 0.010922
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.354 bohr
|
|
inter-image distance = 2.089 bohr
|
|
|
|
------------------------------ iteration 29 ------------------------------
|
|
|
|
tcpu = 606.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 609.7 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 615.5 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.024748 eV
|
|
activation energy (<-) = 0.024747 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3795496 0.074664 F
|
|
3 -689.2873777 0.007022 F
|
|
4 -689.3794675 0.077478 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.516621 -0.007326 0.010920
|
|
3 -4.522582 -0.001365 0.017864
|
|
4 -4.513481 -0.010466 0.010736
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.345 bohr
|
|
inter-image distance = 2.086 bohr
|
|
|
|
------------------------------ iteration 30 ------------------------------
|
|
|
|
tcpu = 619.2 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 622.5 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 625.6 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.076374 eV
|
|
activation energy (<-) = 0.076373 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3797027 0.062875 F
|
|
3 -689.2357518 0.002666 F
|
|
4 -689.3796895 0.064913 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.519115 -0.004832 0.011036
|
|
3 -4.518673 -0.005274 0.017864
|
|
4 -4.520918 -0.003029 0.011052
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.343 bohr
|
|
inter-image distance = 2.086 bohr
|
|
|
|
------------------------------ iteration 31 ------------------------------
|
|
|
|
tcpu = 628.8 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 632.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 635.0 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.024791 eV
|
|
activation energy (<-) = 0.024789 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3798692 0.050507 F
|
|
3 -689.2873350 0.008981 F
|
|
4 -689.3798374 0.051870 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.521330 -0.002617 0.011182
|
|
3 -4.521326 -0.002621 0.017864
|
|
4 -4.520489 -0.003458 0.011144
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.345 bohr
|
|
inter-image distance = 2.086 bohr
|
|
|
|
------------------------------ iteration 32 ------------------------------
|
|
|
|
tcpu = 638.6 self-consistency for image 2
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 643.3 self-consistency for image 3
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
tcpu = 646.3 self-consistency for image 4
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
activation energy (->) = 0.000001 eV
|
|
activation energy (<-) = 0.000000 eV
|
|
|
|
image energy (eV) error (eV/A) frozen
|
|
|
|
1 -689.3121255 0.019784 T
|
|
2 -689.3807649 0.042525 F
|
|
3 -689.3792618 0.015399 F
|
|
4 -689.3807221 0.044789 F
|
|
5 -689.3121245 0.019154 T
|
|
|
|
image Fermi energy (eV) error (V) tot_charge
|
|
|
|
1 -4.504275 -0.019672 0.000000
|
|
2 -4.522175 -0.001772 0.011261
|
|
3 -4.524781 0.000834 0.017864
|
|
4 -4.516983 -0.006963 0.011039
|
|
5 -4.504008 -0.019939 0.000000
|
|
|
|
path length = 8.350 bohr
|
|
inter-image distance = 2.088 bohr
|
|
|
|
---------------------------------------------------------------------------
|
|
|
|
|
|
neb: convergence achieved in 32 iterations
|
|
|
|
NEB : 13m 4.66s CPU 10m51.01s WALL
|
|
|
|
|
|
This run was terminated on: 20:13: 4 26Aug2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|