./Job.out output for 564: 4940072_SO2_t_3991047
Status:
running
[Mon Sep 16 07:22:15 SAST 2024] [MD] [warn] 'Starting MedeA Core 3.7.0'
Opening the database
Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db
Nudged Elastic Band for mapping the minimum energy path between
the initial system neb0_image00
and the final system neb0_image11
with 5 intermediate images and a spring constant of 5 eV/Ang^2 and 2 refinement steps.
The image closest to a saddle point is allowed to climb up into the saddle point
if the largest force on an atom is smaller than 1.0 eV/Ang.
The initial images are created from specified systems.
In a second step, transition states are searched for all identified saddle points by the Elastic Band Methods.
In a last step, optimization of transition states by the RMM-DIIS algorithm is attempted.
Optimization parameters for the first step:
Convergence: 1.0 eV/Ang
Number of steps: 200
Diagonal elements of the inverse Hessian are initially set to 0.001 Ang^2/eV.
------------------------------------------------------------------------
VASP parameters
===============
This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions.
Van der Waals interactions are added by means of a forcefield (DFT+D3 approach of S. Grimme with Becke-Johnson-damping).
This is a spin-polarized magnetic calculation using 'accurate' precision
and a default planewave cutoff energy of 400.000 eV.
The electronic iterations convergence is 1.00E-05 eV using the Fast (Davidson and RMM-DIIS) algorithm
and reciprocal space projection operators.
Explicit k-mesh of 3x3x1 used
This corresponds to actual k-spacings of 0.218 x 0.218 x 0.216 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
Symmetry is not used, i.e. the k-point set is not reduced and symmetrizations do not occur.
Using first order Methfessel-Paxton smearing with a width of 0.2 eV.
Other non-default parameters:
Extrafine augmentation grid for accurate forces is TRUE
Extra input is GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
Do not use symmetry is TRUE
==========================================
Using version 4.0 GGA-PBE / PAW potentials:
Pt PAW_PBE Pt 04Feb2005
H PAW_PBE H 15Jun2001
O PAW_PBE O 08Apr2002
S PAW_PBE S 06Sep2000
VASP energy of initial and final boundary images in kJ/mol per cell:
Image Energy (kJ/mol) Total magnetic moment (muB)
------------------- ------------------------- --------------------------------
neb0_image00 -43857.622 0.001
neb0_image06 -43986.219 0.004
Total and image energies below are given with respect to the energy of the initial boundary image in kJ/mol per cell
Iter Energy_total max grad image01 image02 image03 image04 image05 Climbing Iter_accepted
---- ------------ --------- ------------ ------------ ------------ ------------ ------------ -------- -------------
1 8451.62 114.09253 729.468 2215.587 2793.193 2227.579 485.790 ---
2 4826.72 35.72070 492.451 1179.865 1445.508 1333.521 375.376 --- 1
3 3794.45 21.87852 364.034 960.892 1181.335 1011.379 276.810 --- 2
4 2725.49 12.94728 237.188 722.878 898.927 714.214 152.282 --- 3
5 2207.42 9.62140 176.315 599.190 762.648 582.616 86.647 --- 4
Error:
VASP failed. Please check iterations/neb0_image02_iter6_VASP.out and iterations/neb0_image02_iter6_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser28" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
6 1969.39 8.58743 138.576 599.190 684.008 501.657 45.955 --- 5
7 1674.94 7.09355 111.729 477.282 635.366 437.686 12.881 --- 6
8 2432.60 6.76883 101.472 467.538 1439.902 418.867 4.819 --- 7
9 1236.94 7.52747 38.833 372.853 567.613 303.315 -45.676 --- 8
10 1100.89 5.43817 16.618 352.717 543.153 256.196 -67.791 --- 9
11 1020.36 5.24772 11.895 328.710 529.216 226.820 -76.278 --- 10
12 939.99 4.99947 8.264 301.208 512.334 197.718 -79.531 --- 11
13 726.95 7.02658 -3.938 220.799 460.757 123.173 -73.841 --- 12
14 498.30 6.76427 -28.810 140.889 391.540 47.714 -53.032 --- 13
15 388.50 4.34002 -40.022 120.012 360.845 24.454 -76.786 --- 14
16 347.71 6.36772 -28.736 113.894 344.953 18.881 -101.283 --- 15
17 316.07 5.98966 -32.175 106.424 332.664 11.665 -102.512 --- 16
18 175.07 4.33744 -57.765 80.025 262.524 -2.925 -106.793 --- 17
19 146.04 4.08060 -57.621 68.024 247.652 -4.770 -107.245 --- 18
20 111.23 5.88002 -44.865 46.816 217.191 -0.967 -106.947 --- 19
21 85.55 6.50886 -29.897 30.117 194.153 -3.452 -105.367 --- 20
22 58.95 6.85011 -15.235 13.695 168.635 -6.181 -101.963 --- 21
23 7.52 5.61372 -29.148 4.885 155.660 -23.035 -100.842 --- 22
24 -66.62 3.75411 -60.713 -6.030 139.808 -35.340 -104.347 --- 23
25 -94.33 2.58681 -68.013 -7.375 130.843 -42.547 -107.235 --- 24
26 -103.47 2.51301 -69.380 -9.080 130.075 -46.433 -108.656 --- 25
27 -115.60 2.49789 -71.958 -10.269 128.113 -51.194 -110.291 --- 26
28 -126.00 2.44456 -73.098 -11.505 123.170 -53.247 -111.320 --- 27
29 -143.12 2.25550 -74.291 -12.553 111.510 -55.824 -111.958 --- 28
30 -152.15 2.09451 -75.031 -12.987 104.030 -56.256 -111.903 --- 29
31 -162.13 1.93696 -75.963 -13.477 95.039 -56.193 -111.541 --- 30
32 -174.60 2.27757 -77.188 -14.484 83.293 -55.322 -110.899 --- 31
33 -183.42 2.36472 -78.462 -16.536 75.254 -53.110 -110.571 --- 32
34 -190.94 1.96084 -79.385 -19.675 72.749 -52.859 -111.774 --- 33
35 -196.24 2.18644 -80.234 -21.820 71.158 -51.825 -113.519 --- 34
36 -198.31 2.13949 -80.301 -22.285 70.498 -52.365 -113.854 --- 35
37 -208.19 1.51207 -80.694 -22.436 67.417 -57.636 -114.839 --- 36
38 -211.23 1.24428 -80.176 -21.443 66.236 -60.939 -114.905 --- 37
39 -213.00 1.35253 -80.217 -21.146 65.564 -62.252 -114.950 --- 38
40 -214.16 1.42483 -80.374 -21.185 64.813 -62.369 -115.047 --- 39
41 -216.18 1.49971 -81.010 -21.844 62.323 -60.278 -115.368 --- 40
42 -216.46 1.99754 -81.844 -23.042 59.214 -55.152 -115.635 --- 41
43 -215.64 2.77013 -82.706 -24.856 57.054 -49.617 -115.518 --- 42
44 -217.71 2.89020 -82.972 -25.505 55.998 -50.023 -115.207 --- 43
45 -221.92 2.66047 -83.163 -25.544 55.156 -53.366 -115.006 --- 44
46 -225.66 2.35478 -83.439 -25.317 53.511 -55.285 -115.125 --- 45
47 -229.58 2.14076 -84.517 -25.353 50.392 -54.366 -115.740 --- 46
48 -234.14 1.95749 -84.873 -25.899 43.915 -50.581 -116.698 --- 47
49 -241.96 1.54277 -85.430 -27.199 36.491 -48.665 -117.155 --- 48
50 -248.20 1.49299 -85.506 -27.888 32.821 -50.558 -117.065 --- 49
51 -251.92 1.49066 -85.537 -28.428 31.662 -52.550 -117.067 --- 50
52 -259.04 1.64330 -85.471 -28.950 27.289 -54.757 -117.151 --- 51
53 -264.71 1.42173 -85.507 -29.774 22.948 -55.012 -117.367 --- 52
54 -274.62 1.44063 -85.423 -30.791 11.127 -52.302 -117.228 --- 53
55 -278.81 1.40181 -85.601 -32.000 8.631 -52.667 -117.173 --- 54
56 -283.79 1.59436 -85.744 -32.627 3.585 -51.991 -117.012 --- 55
57 -287.56 1.60575 -85.875 -33.191 1.068 -52.509 -117.055 --- 56
58 -299.89 1.74904 -85.947 -35.249 -8.503 -53.177 -117.013 --- 57
59 -308.55 1.81500 -85.785 -36.793 -15.896 -53.407 -116.670 --- 58
60 -312.98 1.56691 -85.836 -37.597 -19.410 -53.690 -116.451 --- 59
61 -314.69 1.28366 -85.980 -37.863 -20.390 -53.960 -116.492 --- 60
62 -316.07 1.08343 -86.151 -38.077 -21.236 -53.991 -116.614 --- 61
63 -319.68 0.95950 -86.412 -38.503 -23.138 -54.765 -116.862 --- 62
Iterations: 62 using 63 calls to the function
Energy: -219607.78915607
Refinement step 1 between image 0 and image 1 for maximum 1:
--------------------------------------------------------------
Iter Energy_total max grad image01 image02 image03 image04 image05 Climbing Iter_accepted
---- ------------ --------- ------------ ------------ ------------ ------------ ------------ -------- -------------
1 -300.80 5.88760 -27.947 -47.507 -63.244 -76.535 -85.568 ---
2 -323.86 4.97573 -34.415 -54.303 -68.826 -79.774 -86.545 --- 1
3 -396.82 2.28215 -56.432 -75.050 -85.574 -89.956 -89.804 --- 2
4 -403.79 2.17241 -59.194 -76.849 -86.774 -90.715 -90.261 --- 3
5 -407.67 2.06036 -60.960 -77.889 -87.369 -91.052 -90.401 --- 4
6 -413.01 1.83248 -63.605 -79.327 -88.121 -91.425 -90.536 --- 5
7 -419.49 1.53464 -67.099 -81.085 -88.899 -91.751 -90.658 --- 6
8 -424.41 1.36746 -70.082 -82.414 -89.334 -91.869 -90.707 --- 7
9 -428.35 1.32904 -72.730 -83.498 -89.522 -91.881 -90.714 --- 8
10 -433.72 1.44503 -76.389 -84.929 -89.826 -91.830 -90.741 --- 9
11 -441.10 1.82563 -81.687 -86.916 -90.079 -91.673 -90.749 --- 10
12 -448.38 2.08329 -86.776 -88.784 -90.426 -91.562 -90.829 --- 11
13 -454.33 1.66657 -89.093 -90.318 -91.613 -92.160 -91.147 --- 12
14 -461.02 0.63381 -90.542 -92.385 -93.315 -93.236 -91.545 --- 13
Iterations: 13 using 14 calls to the function
Energy: -219749.13170972
Refinement step 1 between image 2 and image 4 for maximum 2:
--------------------------------------------------------------
Iter Energy_total max grad image01 image02 image03 image04 image05 Climbing Iter_accepted
---- ------------ --------- ------------ ------------ ------------ ------------ ------------ -------- -------------
1 2899.85 36.98852 196.449 746.324 1032.593 721.139 203.347 ---
2 2112.35 19.83013 156.859 528.672 697.445 551.948 177.430 --- 1
3 1274.98 8.93228 83.249 297.891 414.166 354.277 125.398 --- 2
4 999.37 7.37450 48.171 226.164 335.656 292.440 96.943 --- 3
5 868.37 5.88153 29.133 194.561 302.730 264.504 77.444 --- 4
6 814.48 5.16142 22.455 183.084 290.794 252.579 65.571 --- 5
7 777.54 5.42815 21.445 175.702 281.834 243.171 55.387 --- 6
8 730.22 5.25407 24.315 163.847 266.458 230.651 44.954 --- 7
9 647.06 4.35361 27.441 139.326 234.894 210.528 34.874 --- 8
10 546.79 4.32483 23.099 108.822 197.724 189.539 27.601 --- 9
11 505.87 4.79898 15.635 96.444 186.496 183.232 24.066 --- 10
12 478.24 4.94531 10.001 88.529 179.521 178.566 21.625 --- 11
13 434.46 4.03523 7.035 77.698 163.675 167.540 18.511 --- 12
14 372.87 4.05932 9.713 67.153 136.018 147.625 12.357 --- 13
15 299.90 6.80789 19.331 89.373 79.114 109.410 2.677 --- 14
16 -120.01 6.02546 -358.958 68.021 63.728 103.979 3.220 --- 15
17 272.66 3.03836 5.230 48.086 88.336 121.720 9.284 --- 16
18 -644.40 18.56884 -2.993 -809.261 59.777 104.426 3.648 ---
19 237.17 3.16059 0.294 42.779 74.195 113.340 6.558 --- 17