./Job.out output for 564: 4940072_SO2_t_3990147
Status:
finished
[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
20 183.53 4.41128 -2.574 42.567 47.983 95.693 -0.138 --- 18
21 162.06 4.31574 -4.034 37.464 39.814 90.504 -1.685 --- 19
22 74.03 4.29032 -13.390 -3.403 29.677 71.396 -10.250 --- 20
23 67.04 2.44451 -12.768 0.451 18.822 70.591 -10.057 --- 21
24 62.08 2.20815 -13.156 -0.473 16.909 69.486 -10.682 --- 22
25 37.86 1.58290 -15.527 -2.399 8.480 62.224 -14.918 --- 23
26 16.96 2.69711 -17.294 3.496 -1.628 53.206 -20.816 --- 24
27 11.09 3.64522 -17.453 14.970 -8.978 48.926 -26.379 --- 25
28 -0.28 3.32240 -19.005 8.510 -7.840 47.288 -29.227 --- 26
29 -21.83 3.34198 -21.749 -14.640 1.195 42.205 -28.841 --- 27
30 -26.35 3.02916 -22.123 -18.115 -1.525 42.203 -26.793 --- 28
31 -31.14 1.64723 -22.130 -17.157 -8.472 42.701 -26.079 --- 29
32 -36.75 1.14787 -23.092 -16.699 -11.224 41.504 -27.240 --- 30
33 -45.47 1.50926 -24.053 -15.483 -14.499 38.972 -30.402 --- 31
34 -50.51 1.59320 -25.430 -16.777 -14.549 38.579 -32.329 --- 32
35 -59.12 1.53696 -27.357 -21.889 -14.383 38.628 -34.114 --- 33
36 -65.41 1.26414 -27.277 -23.060 -16.695 36.347 -34.728 --- 34
37 -66.64 1.11138 -26.833 -22.228 -18.166 35.017 -34.426 --- 35
38 -67.02 0.98458 -26.312 -22.327 -18.809 34.306 -33.876 --- 36
Iterations: 36 using 38 calls to the function
Energy: -219355.12750553
Refinement step 2 between image 0 and image 1 for maximum 1:
--------------------------------------------------------------
Iter Energy_total max grad image01 image02 image03 image04 image05 Climbing Iter_accepted
---- ------------ --------- ------------ ------------ ------------ ------------ ------------ -------- -------------
1 -317.03 4.21748 -28.226 -50.946 -68.480 -80.982 -88.396 ---
2 -324.92 3.43669 -31.227 -53.238 -69.985 -81.768 -88.703 --- 1
3 -352.23 1.00152 -40.533 -61.395 -75.456 -84.785 -90.062 --- 2
4 -354.73 1.18334 -41.316 -62.080 -75.951 -85.102 -90.283 --- 3
5 -356.53 1.12137 -42.018 -62.500 -76.238 -85.301 -90.476 --- 4
6 -358.36 0.81337 -42.837 -62.892 -76.466 -85.472 -90.694 --- 5
Iterations: 5 using 6 calls to the function
Energy: -219646.46898304
Refinement step 2 between image 3 and image 5 for maximum 2:
--------------------------------------------------------------
Iter Energy_total max grad image01 image02 image03 image04 image05 Climbing Iter_accepted
---- ------------ --------- ------------ ------------ ------------ ------------ ------------ -------- -------------
1 375.62 3.20546 39.052 106.783 127.779 87.531 14.475 ---
2 365.38 2.95680 37.798 105.110 125.157 84.529 12.785 --- 1
3 232.15 2.83675 12.527 82.584 96.581 45.054 -4.601 --- 2
4 229.22 2.99191 11.163 81.411 95.170 44.056 -2.584 --- 3
5 218.86 3.08082 9.552 77.389 89.300 41.863 0.754 --- 4
6 196.92 2.87463 9.075 70.653 78.355 38.488 0.352 --- 5
7 161.58 2.13323 8.818 63.391 64.296 31.324 -6.251 --- 6
8 140.46 1.56985 8.066 60.775 57.374 24.592 -10.343 --- 7
9 134.50 1.63756 7.731 59.764 55.480 22.737 -11.215 --- 8
10 125.13 1.31146 6.704 57.208 53.113 20.336 -12.229 --- 9
11 120.61 1.51999 5.916 55.381 52.786 19.600 -13.073 --- 10
12 115.97 1.18967 5.784 54.727 51.627 17.956 -14.122 --- 11
13 113.34 0.93826 5.641 54.446 50.625 16.924 -14.293 --- 12
Iterations: 12 using 13 calls to the function
Energy: -219174.76593047
Search the transition state for maximum 1 between image 0 and image 1 by the climbing image NEB method:
--------------------------------------------------------------------------------------------------------
Iter Energy_total max grad image01 image02 image03 image04 image05 Climbing Iter_accepted
---- ------------ --------- ------------ ------------ ------------ ------------ ------------ -------- -------------
1 -121.28 1.36506 -9.180 -17.533 -25.066 -31.788 -37.708 ---
2 -121.90 1.06140 -9.550 -17.704 -25.122 -31.790 -37.736 --- 1
3 -123.68 1.38244 -10.135 -18.418 -25.399 -31.881 -37.849 --- 2
4 -125.50 1.78827 -11.024 -18.671 -25.757 -32.067 -37.983 --- 3
5 -129.37 2.29562 -13.197 -18.990 -26.121 -32.621 -38.440 --- 4
6 -134.69 3.15282 -15.698 -20.387 -26.177 -33.181 -39.251 --- 5
7 -146.52 3.29937 -20.389 -25.260 -26.821 -33.260 -40.794 --- 6
8 -136.46 5.32380 -48.058 -44.919 -9.858 -2.481 -31.145 ---
9 -158.99 3.36082 -27.901 -32.356 -26.529 -30.591 -41.616 --- 7
10 -163.43 3.34197 -29.196 -34.226 -27.274 -31.089 -41.646 --- 8
11 -219.65 2.94324 -37.168 -54.370 -44.737 -42.900 -40.479 --- 9
12 -219.78 2.78165 -36.131 -53.527 -44.443 -43.524 -42.152 --- 10
13 -231.46 2.48739 -33.974 -52.996 -47.090 -47.883 -49.515 --- 11
Error:
VASP failed. Please check iterations/neb3_max1_image02_iter14_VASP.out and iterations/neb3_max1_image02_iter14_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser763" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
Error:
VASP failed. Please check iterations/neb3_max1_image03_iter14_VASP.out and iterations/neb3_max1_image03_iter14_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser764" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
Error:
VASP failed. Please check iterations/neb3_max1_image04_iter14_VASP.out and iterations/neb3_max1_image04_iter14_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser765" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
Error:
VASP failed. Please check iterations/neb3_max1_image05_iter14_VASP.out and iterations/neb3_max1_image05_iter14_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser766" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
14 -231.02 2.47406 -33.536 -52.996 -47.090 -47.883 -49.515 --- 12
15 -114.14 14.55508 -19.497 -22.367 -42.390 -38.292 8.406 ---
Error:
VASP failed. Please check iterations/neb3_max1_image02_iter16_VASP.out and iterations/neb3_max1_image02_iter16_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser773" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
Error:
VASP failed. Please check iterations/neb3_max1_image03_iter16_VASP.out and iterations/neb3_max1_image03_iter16_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser774" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
Error:
VASP failed. Please check iterations/neb3_max1_image04_iter16_VASP.out and iterations/neb3_max1_image04_iter16_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser775" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
Error:
VASP failed. Please check iterations/neb3_max1_image05_iter16_VASP.out and iterations/neb3_max1_image05_iter16_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser776" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
16 -126.33 14.52495 -31.686 -22.367 -42.390 -38.292 8.406 ---
Error:
VASP failed. Please check iterations/neb3_max1_image01_iter17_VASP.out and iterations/neb3_max1_image01_iter17_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser777" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
Error:
VASP failed. Please check iterations/neb3_max1_image02_iter17_VASP.out and iterations/neb3_max1_image02_iter17_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser778" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
Error:
VASP failed. Please check iterations/neb3_max1_image03_iter17_VASP.out and iterations/neb3_max1_image03_iter17_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser779" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
17 -205.32 8.47426 -31.686 -22.367 -42.390 -54.284 -54.596 ---
Error:
VASP failed. Please check iterations/neb3_max1_image01_iter18_VASP.out and iterations/neb3_max1_image01_iter18_OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser782" method "::VASP6::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR "iterations/${label}_iter${niter}_OUTCAR.out""
18 -246.77 2.34593 -31.686 -56.205 -52.697 -52.811 -53.376 --- 13
19 -313.58 2.31731 -38.476 -71.204 -70.173 -68.306 -65.424 --- 14
20 -366.70 2.98382 -46.801 -84.947 -80.864 -79.089 -74.996 --- 15
21 -110.01 6.14831 -65.605 -23.434 35.082 -15.254 -40.801 ---
22 -382.42 3.73650 -53.662 -89.599 -80.248 -81.139 -77.776 --- 16
23 -327.05 4.32809 -63.685 -76.370 -49.858 -66.278 -70.861 --- 17
24 -381.77 3.37574 -60.411 -87.509 -73.836 -80.283 -79.731 --- 18
25 -406.07 1.92480 -59.046 -90.261 -85.614 -86.098 -85.053 --- 19
26 -406.29 1.17328 -57.892 -89.059 -88.682 -85.542 -85.116 --- 20
27 -385.06 1.55644 -56.264 -85.210 -82.849 -80.639 -80.101 --- 21
28 -386.00 1.31865 -56.021 -85.402 -83.426 -81.158 -79.990 --- 22
29 -395.90 0.96265 -56.024 -87.370 -86.807 -83.926 -81.772 --- 23
Iterations: 23 using 29 calls to the function
Energy: -219684.00766771
Search the transition state for maximum 2 between image 2 and image 3 by the climbing image NEB method:
--------------------------------------------------------------------------------------------------------
Iter Energy_total max grad image01 image02 image03 image04 image05 Climbing Iter_accepted
---- ------------ --------- ------------ ------------ ------------ ------------ ------------ -------- -------------
1 292.09 0.87721 58.389 60.381 60.267 58.265 54.784 ---
The optimization converged after 1 steps.
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
Results for the attempted optimization of transition state 1:
------------------------------------------------------------
There are 5 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -454.552327 eV for Pt64SO4H4 cell
Non-dispersive: -416.874207 eV
Van der Waals: -37.678120 eV
Initial VASP energy: -454.552330 eV for Pt64SO4H4 cell
Relaxation energy: 0.000003 eV gained after ----------------------------------------------------------------------------- optimization steps.
Electronic contributions:
Empirical Formula Cell
Pt64SO4H4 Pt64SO4H4
----------------- -----------------
VASP Energy -454.552327 -454.552327 eV
= -43857.622 -43857.622 kJ/mol
Cell parameters:
Parameter Value
---------- ------------
a 11.086900
b 11.086900
c 29.052410
alpha 90.000000
beta 90.000000
gamma 60.000000
Volume 3092.666264 Ang^3
Density: 6.757 Mg/m^3
The pressure given below is exerted by the system according to its volume.
Positive pressure would cause expansion during full geometry optimization.
Pressure: -1.873 GPa
= -18.730 kbar
XX YY ZZ YZ XZ XY
Stress: 3.146 3.066 -0.593 -0.114 0.013 0.085 GPa
= 31.458 30.658 -5.930 -1.139 0.129 0.855 kbar
The stress tensor above is imposed on the system, i.e. negative values of diagonal components
would cause expansion of the corresponding lattice parameter upon full geometry optimization.
The pressure and stress include only electronic terms, i.e. the vibrational,
temperature and other terms are not included here.
Dipole moment: 0.000 0.000 0.210 electrons * Angstrom
Fractional Coordinates:
Atom Initial Coordinates Final Coordinates
----- -------- -------- -------- -------- -------- --------
Pt1 0.6667 0.6667 0.0000 0.6667 0.6667 0.0000
Pt2 0.4167 0.9167 0.0000 0.4167 0.9167 0.0000
Pt3 0.4167 0.6667 0.0000 0.4167 0.6667 0.0000
Pt4 0.1667 0.9167 0.0000 0.1667 0.9167 0.0000
Pt5 0.9167 0.4167 0.0000 0.9167 0.4167 0.0000
Pt6 0.9167 0.1667 0.0000 0.9167 0.1667 0.0000
Pt7 0.6667 0.4167 0.0000 0.6667 0.4167 0.0000
Pt8 0.1667 0.1667 0.0000 0.1667 0.1667 0.0000
Pt9 0.9167 0.9167 0.0000 0.9167 0.9167 0.0000
Pt10 0.9167 0.6667 0.0000 0.9167 0.6667 0.0000
Pt11 0.6667 0.9167 0.0000 0.6667 0.9167 0.0000
Pt12 0.1667 0.6667 0.0000 0.1667 0.6667 0.0000
Pt13 0.6667 0.1667 0.0000 0.6667 0.1667 0.0000
Pt14 0.4167 0.4167 0.0000 0.4167 0.4167 0.0000
Pt15 0.4167 0.1667 0.0000 0.4167 0.1667 0.0000
Pt16 0.1667 0.4167 0.0000 0.1667 0.4167 0.0000
Pt17 0.7500 0.7500 0.0779 0.7500 0.7500 0.0779
Pt18 0.7500 0.5000 0.0779 0.7500 0.5000 0.0779
Pt19 0.5000 0.7500 0.0779 0.5000 0.7500 0.0779
Pt20 0.0000 0.5000 0.0779 0.0000 0.5000 0.0779
Pt21 0.5000 0.0000 0.0779 0.5000 0.0000 0.0779
Pt22 0.2500 0.2500 0.0779 0.2500 0.2500 0.0779
Pt23 0.2500 0.0000 0.0779 0.2500 0.0000 0.0779
Pt24 0.0000 0.2500 0.0779 0.0000 0.2500 0.0779
Pt25 0.5000 0.5000 0.0779 0.5000 0.5000 0.0779
Pt26 0.2500 0.7500 0.0779 0.2500 0.7500 0.0779
Pt27 0.2500 0.5000 0.0779 0.2500 0.5000 0.0779
Pt28 0.0000 0.7500 0.0779 0.0000 0.7500 0.0779
Pt29 0.7500 0.2500 0.0779 0.7500 0.2500 0.0779
Pt30 0.7500 0.0000 0.0779 0.7500 0.0000 0.0779
Pt31 0.5000 0.2500 0.0779 0.5000 0.2500 0.0779
Pt32 0.0000 0.0000 0.0779 0.0000 0.0000 0.0779
Pt33 0.3326 0.3331 0.1561 0.3326 0.3331 0.1561
Pt34 0.0842 0.5820 0.1563 0.0842 0.5821 0.1563
Pt35 0.0844 0.3335 0.1566 0.0844 0.3335 0.1566
Pt36 0.8336 0.5829 0.1557 0.8336 0.5829 0.1557
Pt37 0.5841 0.0829 0.1555 0.5841 0.0829 0.1555
Pt38 0.5840 0.8328 0.1556 0.5840 0.8328 0.1556
Pt39 0.3339 0.0824 0.1556 0.3339 0.0824 0.1556
Pt40 0.8340 0.8329 0.1554 0.8340 0.8329 0.1554
Pt41 0.5839 0.5825 0.1557 0.5839 0.5825 0.1557
Pt42 0.5845 0.3322 0.1552 0.5845 0.3321 0.1552
Pt43 0.3338 0.5833 0.1555 0.3338 0.5833 0.1555
Pt44 0.8342 0.3326 0.1555 0.8342 0.3326 0.1555
Pt45 0.3337 0.8328 0.1557 0.3337 0.8328 0.1557
Pt46 0.0835 0.0830 0.1554 0.0835 0.0830 0.1554
Pt47 0.0833 0.8332 0.1553 0.0833 0.8332 0.1553
Pt48 0.8339 0.0827 0.1558 0.8339 0.0827 0.1558
Pt49 0.4200 0.4151 0.2334 0.4200 0.4151 0.2334
Pt50 0.4197 0.1630 0.2345 0.4197 0.1630 0.2345
Pt51 0.1678 0.4147 0.2370 0.1678 0.4147 0.2370
Pt52 0.6682 0.1651 0.2352 0.6682 0.1651 0.2352
Pt53 0.1677 0.6675 0.2344 0.1677 0.6675 0.2344
Pt54 0.9175 0.9156 0.2350 0.9175 0.9156 0.2350
Pt55 0.9158 0.6671 0.2348 0.9158 0.6671 0.2348
Pt56 0.6679 0.9152 0.2349 0.6679 0.9152 0.2349
Pt57 0.1679 0.1631 0.2346 0.1679 0.1631 0.2346
Pt58 0.9155 0.4156 0.2348 0.9155 0.4156 0.2348
Pt59 0.9175 0.1653 0.2350 0.9175 0.1653 0.2350
Pt60 0.6680 0.4153 0.2351 0.6680 0.4153 0.2351
Pt61 0.4180 0.9147 0.2349 0.4180 0.9147 0.2349
Pt62 0.4179 0.6656 0.2353 0.4179 0.6656 0.2353
Pt63 0.1677 0.9153 0.2349 0.1677 0.9153 0.2349
Pt64 0.6672 0.6656 0.2350 0.6672 0.6656 0.2350
H1 0.4747 0.3530 0.3307 0.4747 0.3530 0.3307
H2 0.3963 0.5091 0.3186 0.3963 0.5091 0.3186
H3 0.2523 0.4313 0.3233 0.2523 0.4313 0.3233
H4 0.0860 0.5112 0.3208 0.0860 0.5112 0.3208
O1 0.3915 0.4407 0.3391 0.3915 0.4408 0.3391
O2 0.1691 0.4221 0.3138 0.1691 0.4221 0.3138
O3 0.5311 0.4643 0.4039 0.5311 0.4643 0.4039
O4 0.2858 0.5914 0.4303 0.2858 0.5914 0.4303
S 0.3968 0.4779 0.4092 0.3968 0.4779 0.4092
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Pt1 -0.0010 0.0007 -0.0083 -0.0074 0.0072 -0.2403
Pt2 -0.0000 -0.0003 -0.0083 -0.0019 -0.0031 -0.2425
Pt3 0.0001 0.0007 -0.0082 0.0045 0.0069 -0.2375
Pt4 -0.0004 0.0004 -0.0094 -0.0019 0.0038 -0.2741
Pt5 -0.0011 -0.0005 -0.0082 -0.0147 -0.0045 -0.2384
Pt6 -0.0021 -0.0011 -0.0096 -0.0294 -0.0104 -0.2782
Pt7 -0.0002 -0.0001 -0.0094 -0.0030 -0.0011 -0.2727
Pt8 -0.0009 -0.0003 -0.0083 -0.0120 -0.0033 -0.2398
Pt9 -0.0018 0.0030 -0.0093 -0.0029 0.0291 -0.2692
Pt10 -0.0016 0.0022 -0.0082 -0.0059 0.0209 -0.2391
Pt11 -0.0003 0.0005 -0.0093 -0.0003 0.0050 -0.2710
Pt12 -0.0007 0.0018 -0.0081 0.0019 0.0172 -0.2359
Pt13 0.0025 -0.0010 -0.0095 0.0224 -0.0101 -0.2752
Pt14 0.0013 -0.0002 -0.0082 0.0138 -0.0015 -0.2372
Pt15 0.0015 -0.0009 -0.0082 0.0118 -0.0089 -0.2381
Pt16 -0.0003 0.0003 -0.0090 -0.0023 0.0025 -0.2602
Pt17 0.0007 -0.0032 0.0079 -0.0099 -0.0304 0.2304
Pt18 0.0008 0.0013 0.0077 0.0161 0.0129 0.2229
Pt19 0.0008 -0.0012 0.0097 0.0026 -0.0114 0.2828
Pt20 0.0082 -0.0057 0.0128 0.0590 -0.0545 0.3724
Pt21 -0.0015 -0.0009 0.0077 -0.0219 -0.0089 0.2244
Pt22 -0.0054 0.0063 0.0121 -0.0251 0.0606 0.3504
Pt23 0.0022 -0.0001 0.0073 0.0238 -0.0010 0.2113
Pt24 0.0066 0.0051 0.0103 0.1009 0.0487 0.2986
Pt25 -0.0002 0.0021 0.0072 0.0091 0.0202 0.2101
Pt26 0.0021 -0.0005 0.0074 0.0204 -0.0047 0.2161
Pt27 -0.0040 -0.0043 0.0111 -0.0677 -0.0411 0.3227
Pt28 0.0045 -0.0094 0.0088 -0.0027 -0.0903 0.2563
Pt29 0.0042 -0.0040 0.0075 0.0242 -0.0384 0.2181
Pt30 0.0012 0.0016 0.0076 0.0222 0.0157 0.2193
Pt31 -0.0080 0.0027 0.0086 -0.0739 0.0257 0.2503
Pt32 -0.0016 0.0020 0.0071 -0.0063 0.0194 0.2051
Pt33 -0.0008 0.0007 -0.0003 -0.0053 0.0071 -0.0102
Pt34 0.0005 -0.0008 -0.0000 0.0011 -0.0081 -0.0005
Pt35 0.0002 0.0005 -0.0002 0.0052 0.0044 -0.0070
Pt36 0.0009 -0.0006 0.0004 0.0061 -0.0059 0.0128
Pt37 -0.0004 0.0007 0.0007 -0.0011 0.0065 0.0193
Pt38 0.0002 0.0007 0.0003 0.0063 0.0070 0.0083
Pt39 -0.0006 0.0013 0.0006 0.0011 0.0129 0.0162
Pt40 0.0002 -0.0000 0.0007 0.0019 -0.0002 0.0202
Pt41 0.0007 -0.0009 0.0002 0.0021 -0.0089 0.0067
Pt42 -0.0002 -0.0003 0.0006 -0.0038 -0.0026 0.0176
Pt43 -0.0002 -0.0010 0.0004 -0.0083 -0.0100 0.0128
Pt44 0.0002 -0.0004 0.0007 -0.0003 -0.0035 0.0212
Pt45 -0.0010 0.0007 0.0003 -0.0076 0.0069 0.0093
Pt46 -0.0005 0.0007 0.0005 -0.0018 0.0063 0.0155
Pt47 -0.0003 -0.0000 0.0008 -0.0041 -0.0004 0.0226
Pt48 -0.0001 0.0007 0.0004 0.0023 0.0064 0.0108
Pt49 -0.0019 0.0021 0.0025 -0.0098 0.0199 0.0722
Pt50 -0.0018 0.0019 0.0002 -0.0093 0.0183 0.0048
Pt51 0.0009 -0.0005 -0.0055 0.0077 -0.0044 -0.1595
Pt52 -0.0000 0.0005 -0.0003 0.0024 0.0044 -0.0099
Pt53 0.0011 -0.0031 0.0006 -0.0048 -0.0295 0.0160
Pt54 -0.0001 0.0010 -0.0007 0.0038 0.0094 -0.0210
Pt55 0.0014 -0.0015 -0.0003 0.0075 -0.0143 -0.0078
Pt56 -0.0003 -0.0001 -0.0008 -0.0040 -0.0013 -0.0223
Pt57 -0.0000 0.0019 -0.0000 0.0103 0.0181 -0.0004
Pt58 0.0019 -0.0002 -0.0003 0.0194 -0.0020 -0.0090
Pt59 -0.0005 -0.0006 -0.0005 -0.0086 -0.0054 -0.0151
Pt60 -0.0011 0.0004 -0.0006 -0.0095 0.0039 -0.0160
Pt61 -0.0005 0.0001 -0.0007 -0.0045 0.0010 -0.0197
Pt62 -0.0002 -0.0011 0.0003 -0.0088 -0.0110 0.0075
Pt63 0.0003 -0.0002 -0.0008 0.0017 -0.0021 -0.0225
Pt64 -0.0001 -0.0000 -0.0007 -0.0016 -0.0005 -0.0199
H1 0.0341 -0.0340 0.0001 0.1901 -0.3261 0.0019
H2 -0.0006 0.0325 -0.0174 0.1731 0.3118 -0.5055
H3 -0.0472 -0.0022 -0.0060 -0.5348 -0.0209 -0.1756
H4 -0.0045 0.0029 0.0014 -0.0336 0.0274 0.0416
O1 -0.0633 0.0092 -0.0834 -0.6508 0.0887 -2.4218
O2 0.0241 -0.0013 0.0062 0.2601 -0.0128 0.1798
O3 0.1224 0.0799 0.0017 1.8006 0.7675 0.0495
O4 -0.3280 0.4313 0.0448 -1.2454 4.1412 1.3007
S 0.2599 -0.5178 0.0528 0.0115 -4.9715 1.5345 maximum gradient = 5.2030
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Pt1 0.377 0.218 7.204 7.798
Pt2 0.377 0.218 7.204 7.798
Pt3 0.377 0.218 7.204 7.798
Pt4 0.377 0.218 7.205 7.799
Pt5 0.377 0.218 7.204 7.798
Pt6 0.377 0.217 7.206 7.800
Pt7 0.377 0.218 7.204 7.799
Pt8 0.377 0.218 7.204 7.799
Pt9 0.377 0.217 7.206 7.800
Pt10 0.377 0.218 7.204 7.799
Pt11 0.377 0.218 7.205 7.799
Pt12 0.377 0.218 7.204 7.799
Pt13 0.376 0.217 7.206 7.800
Pt14 0.377 0.218 7.204 7.799
Pt15 0.376 0.218 7.204 7.799
Pt16 0.378 0.218 7.204 7.799
Pt17 0.367 0.277 7.198 7.843
Pt18 0.367 0.277 7.199 7.843
Pt19 0.367 0.277 7.198 7.842
Pt20 0.366 0.275 7.199 7.840
Pt21 0.367 0.277 7.199 7.843
Pt22 0.366 0.275 7.199 7.840
Pt23 0.367 0.277 7.199 7.843
Pt24 0.366 0.276 7.203 7.844
Pt25 0.367 0.277 7.199 7.843
Pt26 0.367 0.277 7.199 7.844
Pt27 0.366 0.276 7.199 7.841
Pt28 0.366 0.276 7.202 7.844
Pt29 0.368 0.278 7.197 7.842
Pt30 0.367 0.277 7.197 7.842
Pt31 0.366 0.276 7.203 7.845
Pt32 0.367 0.278 7.197 7.842
Pt33 0.366 0.273 7.197 7.835
Pt34 0.365 0.271 7.197 7.833
Pt35 0.365 0.272 7.193 7.830
Pt36 0.365 0.272 7.198 7.835
Pt37 0.365 0.272 7.199 7.836
Pt38 0.365 0.272 7.198 7.835
Pt39 0.365 0.273 7.198 7.836
Pt40 0.366 0.273 7.199 7.837
Pt41 0.365 0.271 7.198 7.834
Pt42 0.366 0.273 7.198 7.838
Pt43 0.366 0.273 7.198 7.838
Pt44 0.365 0.273 7.198 7.836
Pt45 0.365 0.272 7.198 7.835
Pt46 0.366 0.273 7.197 7.836
Pt47 0.366 0.273 7.199 7.838
Pt48 0.365 0.273 7.199 7.837
Pt49 0.379 0.224 7.214 7.817
Pt50 0.375 0.213 7.210 7.798
Pt51 0.354 0.239 7.168 7.760
Pt52 0.376 0.215 7.204 7.794
Pt53 0.375 0.215 7.212 7.802
Pt54 0.376 0.215 7.201 7.792
Pt55 0.376 0.214 7.210 7.800
Pt56 0.376 0.216 7.200 7.792
Pt57 0.374 0.212 7.208 7.794
Pt58 0.375 0.213 7.208 7.796
Pt59 0.376 0.214 7.202 7.791
Pt60 0.376 0.216 7.202 7.794
Pt61 0.376 0.215 7.201 7.792
Pt62 0.376 0.216 7.203 7.796
Pt63 0.376 0.216 7.200 7.792
Pt64 0.376 0.215 7.200 7.792
H1 1.150 0.620 0.354 2.124
H2 1.146 0.633 0.350 2.129
H3 1.123 0.693 0.324 2.140
H4 1.168 0.623 0.349 2.140
O1 0.149 0.644 0.000 0.793
O2 0.147 0.639 0.000 0.786
O3 0.154 0.630 0.000 0.784
O4 0.154 0.633 0.000 0.788
S 0.522 0.708 0.139 1.368
Total magnetic moment: 0.0008 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
Pt1 -0.000 0.000 -0.000 -0.000
Pt2 -0.000 0.000 -0.000 -0.000
Pt3 -0.000 0.000 -0.000 -0.000
Pt4 0.000 0.000 -0.000 -0.000
Pt5 -0.000 0.000 -0.000 -0.000
Pt6 -0.000 0.000 -0.000 -0.000
Pt7 0.000 0.000 -0.000 -0.000
Pt8 -0.000 0.000 -0.000 -0.000
Pt9 -0.000 0.000 -0.000 -0.000
Pt10 -0.000 0.000 -0.000 -0.000
Pt11 0.000 0.000 -0.000 -0.000
Pt12 -0.000 0.000 -0.000 -0.000
Pt13 -0.000 0.000 -0.000 -0.000
Pt14 -0.000 0.000 -0.000 -0.000
Pt15 -0.000 0.000 -0.000 -0.000
Pt16 0.000 0.000 -0.000 -0.000
Pt17 -0.000 0.000 -0.000 -0.000
Pt18 -0.000 0.000 -0.000 -0.000
Pt19 -0.000 0.000 -0.000 -0.000
Pt20 -0.000 0.000 -0.000 -0.000
Pt21 -0.000 0.000 -0.000 -0.000
Pt22 -0.000 0.000 -0.000 -0.000
Pt23 -0.000 0.000 -0.000 -0.000
Pt24 -0.000 0.000 -0.000 -0.000
Pt25 -0.000 0.000 -0.000 -0.000
Pt26 -0.000 0.000 -0.000 -0.000
Pt27 -0.000 0.000 -0.000 -0.000
Pt28 -0.000 0.000 -0.000 -0.000
Pt29 -0.000 0.000 -0.000 -0.000
Pt30 -0.000 0.000 -0.000 -0.000
Pt31 -0.000 0.000 -0.000 -0.000
Pt32 -0.000 0.000 -0.000 -0.000
Pt33 -0.000 0.000 -0.000 -0.000
Pt34 -0.000 0.000 -0.000 -0.000
Pt35 -0.000 0.000 -0.000 -0.000
Pt36 -0.000 0.000 -0.000 -0.000
Pt37 -0.000 0.000 -0.000 -0.000
Pt38 -0.000 0.000 -0.000 -0.000
Pt39 -0.000 0.000 -0.000 -0.000
Pt40 -0.000 0.000 -0.000 -0.000
Pt41 -0.000 0.000 -0.000 -0.000
Pt42 -0.000 0.000 -0.000 -0.000
Pt43 -0.000 0.000 -0.000 -0.000
Pt44 -0.000 0.000 -0.000 -0.000
Pt45 -0.000 0.000 -0.000 -0.000
Pt46 -0.000 0.000 -0.000 -0.000
Pt47 -0.000 0.000 -0.000 -0.000
Pt48 -0.000 0.000 -0.000 -0.000
Pt49 -0.000 0.000 -0.000 -0.000
Pt50 -0.000 0.000 -0.000 -0.000
Pt51 -0.000 0.000 -0.000 -0.000
Pt52 -0.000 0.000 -0.000 -0.000
Pt53 -0.000 0.000 -0.000 -0.000
Pt54 -0.000 0.000 -0.000 -0.000
Pt55 -0.000 0.000 -0.000 -0.000
Pt56 0.000 0.000 -0.000 -0.000
Pt57 -0.000 0.000 -0.000 -0.000
Pt58 -0.000 0.000 -0.000 -0.000
Pt59 -0.000 0.000 -0.000 -0.000
Pt60 -0.000 0.000 -0.000 -0.000
Pt61 0.000 0.000 -0.000 -0.000
Pt62 -0.000 0.000 -0.000 -0.000
Pt63 -0.000 0.000 -0.000 -0.000
Pt64 -0.000 0.000 -0.000 -0.000
H1 0.000 0.000 -0.000 0.000
H2 0.000 0.000 0.000 0.000
H3 0.000 -0.000 -0.000 -0.000
H4 0.000 -0.000 -0.000 -0.000
O1 0.000 -0.000 -0.000 -0.000
O2 -0.000 -0.000 0.000 -0.000
O3 -0.000 -0.000 0.000 -0.000
O4 -0.000 -0.000 0.000 -0.000
S 0.000 0.000 -0.000 0.000
Analysis of the electronic structure:
The system is a magnetic metal. The Fermi energy is located in the band interval (#319 - #346)
spanning the energy interval (-0.159:0.091)eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
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
Results for the attempted optimization of transition state 2:
------------------------------------------------------------
There are 5 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -453.926521 eV for Pt64SO4H4 cell
Non-dispersive: -416.208671 eV
Van der Waals: -37.717850 eV
Initial VASP energy: -453.926520 eV for Pt64SO4H4 cell
Relaxation energy: -0.000001 eV gained after ----------------------------------------------------------------------------- optimization steps.
Electronic contributions:
Empirical Formula Cell
Pt64SO4H4 Pt64SO4H4
----------------- -----------------
VASP Energy -453.926521 -453.926521 eV
= -43797.241 -43797.241 kJ/mol
Cell parameters:
Parameter Value
---------- ------------
a 11.086899
b 11.086899
c 29.052412
alpha 90.000000
beta 90.000000
gamma 60.000002
Volume 3092.666264 Ang^3
Density: 6.757 Mg/m^3
The pressure given below is exerted by the system according to its volume.
Positive pressure would cause expansion during full geometry optimization.
Pressure: -2.303 GPa
= -23.030 kbar
XX YY ZZ YZ XZ XY
Stress: 3.504 3.437 -0.032 0.025 -0.013 0.006 GPa
= 35.040 34.368 -0.320 0.248 -0.130 0.056 kbar
The stress tensor above is imposed on the system, i.e. negative values of diagonal components
would cause expansion of the corresponding lattice parameter upon full geometry optimization.
The pressure and stress include only electronic terms, i.e. the vibrational,
temperature and other terms are not included here.
Dipole moment: 0.000 0.000 -0.092 electrons * Angstrom
Fractional Coordinates:
Atom Initial Coordinates Final Coordinates
----- -------- -------- -------- -------- -------- --------
Pt1 0.6609 0.6630 0.0006 0.6609 0.6630 0.0006
Pt2 0.4111 0.9130 0.0006 0.4111 0.9130 0.0006
Pt3 0.4110 0.6631 0.0006 0.4110 0.6631 0.0006
Pt4 0.1608 0.9130 0.0009 0.1608 0.9130 0.0009
Pt5 0.9109 0.4129 0.0007 0.9109 0.4129 0.0007
Pt6 0.9111 0.1627 0.0010 0.9111 0.1627 0.0010
Pt7 0.6611 0.4129 0.0007 0.6611 0.4129 0.0007
Pt8 0.1610 0.1630 0.0007 0.1610 0.1630 0.0007
Pt9 0.9109 0.9130 0.0011 0.9109 0.9130 0.0011
Pt10 0.9107 0.6631 0.0005 0.9107 0.6631 0.0005
Pt11 0.6608 0.9130 0.0008 0.6608 0.9130 0.0008
Pt12 0.1609 0.6631 0.0005 0.1609 0.6631 0.0005
Pt13 0.6611 0.1627 0.0009 0.6611 0.1627 0.0009
Pt14 0.4112 0.4128 0.0006 0.4112 0.4128 0.0006
Pt15 0.4111 0.1628 0.0008 0.4111 0.1628 0.0008
Pt16 0.1610 0.4129 0.0005 0.1610 0.4129 0.0005
Pt17 0.7445 0.7458 0.0797 0.7445 0.7458 0.0797
Pt18 0.7447 0.4955 0.0797 0.7447 0.4955 0.0797
Pt19 0.4945 0.7461 0.0796 0.4945 0.7461 0.0796
Pt20 -0.0055 0.4958 0.0794 0.9945 0.4958 0.0794
Pt21 0.4946 -0.0042 0.0799 0.4946 0.9958 0.0799
Pt22 0.2447 0.2459 0.0797 0.2447 0.2459 0.0797
Pt23 0.2445 -0.0037 0.0796 0.2445 0.9963 0.0796
Pt24 -0.0050 0.2456 0.0799 0.9950 0.2456 0.0799
Pt25 0.4945 0.4958 0.0795 0.4945 0.4958 0.0795
Pt26 0.2444 0.7458 0.0796 0.2444 0.7458 0.0796
Pt27 0.2445 0.4957 0.0793 0.2445 0.4957 0.0793
Pt28 -0.0054 0.7456 0.0797 0.9946 0.7456 0.0797
Pt29 0.7449 0.2454 0.0799 0.7449 0.2454 0.0799
Pt30 0.7445 -0.0043 0.0800 0.7445 0.9957 0.0800
Pt31 0.4946 0.2457 0.0798 0.4946 0.2457 0.0798
Pt32 -0.0051 -0.0049 0.0803 0.9949 0.9951 0.0803
Pt33 0.3283 0.3282 0.1572 0.3283 0.3282 0.1572
Pt34 0.0778 0.5783 0.1567 0.0778 0.5783 0.1567
Pt35 0.0778 0.3283 0.1573 0.0778 0.3283 0.1573
Pt36 0.8279 0.5781 0.1571 0.8279 0.5781 0.1571
Pt37 0.5782 0.0788 0.1578 0.5782 0.0788 0.1578
Pt38 0.5780 0.8287 0.1576 0.5780 0.8287 0.1576
Pt39 0.3279 0.0789 0.1576 0.3279 0.0789 0.1576
Pt40 0.8277 0.8292 0.1575 0.8277 0.8292 0.1575
Pt41 0.5786 0.5783 0.1570 0.5786 0.5783 0.1570
Pt42 0.5790 0.3282 0.1572 0.5790 0.3282 0.1572
Pt43 0.3280 0.5786 0.1568 0.3280 0.5786 0.1568
Pt44 0.8286 0.3278 0.1575 0.8286 0.3278 0.1575
Pt45 0.3274 0.8300 0.1570 0.3274 0.8300 0.1570
Pt46 0.0779 0.0785 0.1578 0.0779 0.0785 0.1578
Pt47 0.0784 0.8279 0.1580 0.0784 0.8279 0.1580
Pt48 0.8283 0.0783 0.1579 0.8283 0.0783 0.1579
Pt49 0.4125 0.4099 0.2352 0.4125 0.4099 0.2352
Pt50 0.4118 0.1607 0.2368 0.4118 0.1607 0.2368
Pt51 0.1606 0.4099 0.2353 0.1606 0.4099 0.2353
Pt52 0.6618 0.1612 0.2370 0.6618 0.1612 0.2370
Pt53 0.1614 0.6608 0.2359 0.1614 0.6608 0.2359
Pt54 0.9109 0.9117 0.2371 0.9109 0.9117 0.2371
Pt55 0.9093 0.6622 0.2354 0.9093 0.6622 0.2354
Pt56 0.6610 0.9119 0.2369 0.6610 0.9119 0.2369
Pt57 0.1613 0.1608 0.2368 0.1613 0.1608 0.2368
Pt58 0.9108 0.4113 0.2366 0.9108 0.4113 0.2366
Pt59 0.9113 0.1613 0.2371 0.9113 0.1613 0.2371
Pt60 0.6622 0.4111 0.2366 0.6622 0.4111 0.2366
Pt61 0.4113 0.9119 0.2367 0.4113 0.9119 0.2367
Pt62 0.4120 0.6631 0.2350 0.4120 0.6631 0.2350
Pt63 0.1616 0.9118 0.2368 0.1616 0.9118 0.2368
Pt64 0.6614 0.6616 0.2366 0.6614 0.6616 0.2366
H1 0.5443 0.3966 0.3327 0.5443 0.3966 0.3327
H2 0.4638 0.5679 0.3034 0.4638 0.5679 0.3034
H3 0.2450 0.5098 0.3306 0.2450 0.5098 0.3306
H4 0.1003 0.6453 0.3305 0.1003 0.6453 0.3305
O1 0.4382 0.5161 0.3258 0.4382 0.5161 0.3258
O2 0.1511 0.5519 0.3175 0.1511 0.5519 0.3175
O3 0.5957 0.3422 0.3696 0.5957 0.3422 0.3696
O4 0.3478 0.4573 0.3983 0.3478 0.4573 0.3983
S 0.4698 0.4734 0.3906 0.4698 0.4734 0.3906
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Pt1 0.0002 -0.0001 -0.0003 0.0020 -0.0007 -0.0089
Pt2 0.0003 -0.0002 -0.0002 0.0020 -0.0018 -0.0048
Pt3 0.0002 -0.0001 -0.0003 0.0016 -0.0008 -0.0091
Pt4 0.0002 -0.0002 -0.0002 0.0009 -0.0016 -0.0066
Pt5 0.0002 -0.0000 -0.0003 0.0022 -0.0003 -0.0077
Pt6 0.0001 -0.0000 -0.0002 0.0013 -0.0003 -0.0046
Pt7 0.0001 -0.0000 -0.0003 0.0014 -0.0003 -0.0094
Pt8 0.0000 0.0001 -0.0003 0.0011 0.0009 -0.0086
Pt9 0.0002 -0.0001 -0.0002 0.0020 -0.0011 -0.0048
Pt10 0.0003 -0.0001 -0.0002 0.0029 -0.0006 -0.0051
Pt11 0.0003 -0.0001 -0.0002 0.0023 -0.0010 -0.0051
Pt12 0.0002 0.0000 -0.0003 0.0020 0.0005 -0.0080
Pt13 0.0002 -0.0001 -0.0002 0.0018 -0.0008 -0.0067
Pt14 0.0002 -0.0000 -0.0004 0.0015 -0.0003 -0.0129
Pt15 0.0001 -0.0001 -0.0003 0.0012 -0.0006 -0.0098
Pt16 0.0001 -0.0001 -0.0004 0.0005 -0.0010 -0.0120
Pt17 0.0002 -0.0001 -0.0002 0.0019 -0.0007 -0.0071
Pt18 0.0002 -0.0001 -0.0004 0.0012 -0.0009 -0.0128
Pt19 0.0002 -0.0004 -0.0001 -0.0003 -0.0036 -0.0043
Pt20 -0.0000 -0.0000 -0.0003 -0.0006 -0.0005 -0.0082
Pt21 0.0001 0.0001 -0.0003 0.0018 0.0008 -0.0075
Pt22 -0.0002 0.0000 -0.0004 -0.0021 0.0000 -0.0117
Pt23 -0.0001 -0.0001 -0.0004 -0.0016 -0.0010 -0.0105
Pt24 -0.0008 0.0004 -0.0002 -0.0069 0.0035 -0.0045
Pt25 -0.0001 -0.0000 -0.0003 -0.0018 -0.0003 -0.0089
Pt26 0.0001 -0.0001 -0.0001 0.0011 -0.0006 -0.0037
Pt27 -0.0002 -0.0001 -0.0006 -0.0025 -0.0006 -0.0162
Pt28 0.0000 0.0000 -0.0001 0.0005 0.0001 -0.0036
Pt29 -0.0002 0.0003 -0.0003 -0.0007 0.0025 -0.0082
Pt30 0.0002 -0.0000 -0.0002 0.0017 -0.0003 -0.0061
Pt31 0.0001 0.0001 -0.0004 0.0019 0.0007 -0.0114
Pt32 -0.0001 -0.0000 -0.0002 -0.0013 -0.0005 -0.0060
Pt33 -0.0000 -0.0002 -0.0005 -0.0018 -0.0023 -0.0157
Pt34 -0.0001 -0.0001 -0.0001 -0.0010 -0.0006 -0.0026
Pt35 -0.0006 -0.0002 -0.0005 -0.0077 -0.0017 -0.0144
Pt36 -0.0002 0.0002 -0.0003 -0.0015 0.0017 -0.0083
Pt37 -0.0001 0.0000 -0.0003 -0.0014 0.0002 -0.0097
Pt38 -0.0000 -0.0002 -0.0003 -0.0016 -0.0018 -0.0093
Pt39 -0.0000 -0.0004 -0.0004 -0.0027 -0.0038 -0.0114
Pt40 -0.0001 -0.0001 -0.0002 -0.0009 -0.0007 -0.0055
Pt41 -0.0014 0.0005 0.0002 -0.0122 0.0052 0.0056
Pt42 -0.0001 0.0001 -0.0005 -0.0003 0.0013 -0.0143
Pt43 -0.0001 0.0008 0.0000 0.0028 0.0075 0.0011
Pt44 -0.0006 0.0004 -0.0002 -0.0046 0.0036 -0.0053
Pt45 0.0010 -0.0018 0.0005 0.0005 -0.0175 0.0150
Pt46 0.0001 -0.0003 -0.0004 -0.0007 -0.0026 -0.0104
Pt47 0.0000 -0.0001 -0.0002 -0.0002 -0.0006 -0.0046
Pt48 0.0002 -0.0001 -0.0003 0.0012 -0.0014 -0.0077
Pt49 -0.0019 0.0001 -0.0016 -0.0203 0.0008 -0.0476
Pt50 0.0001 -0.0003 -0.0004 -0.0010 -0.0032 -0.0118
Pt51 -0.0000 -0.0009 -0.0007 -0.0055 -0.0091 -0.0212
Pt52 0.0002 -0.0004 -0.0009 -0.0001 -0.0039 -0.0272
Pt53 0.0003 0.0002 -0.0004 0.0038 0.0017 -0.0118
Pt54 0.0000 -0.0003 -0.0002 -0.0012 -0.0029 -0.0063
Pt55 0.0002 -0.0004 -0.0001 0.0000 -0.0035 -0.0040
Pt56 0.0000 -0.0002 -0.0003 -0.0012 -0.0022 -0.0080
Pt57 -0.0001 -0.0001 -0.0005 -0.0017 -0.0011 -0.0134
Pt58 0.0001 -0.0000 -0.0003 0.0007 -0.0000 -0.0077
Pt59 -0.0005 0.0001 -0.0003 -0.0047 0.0006 -0.0096
Pt60 0.0030 -0.0006 -0.0032 0.0303 -0.0055 -0.0921
Pt61 -0.0002 -0.0014 -0.0004 -0.0095 -0.0131 -0.0109
Pt62 -0.0023 0.0038 -0.0015 -0.0051 0.0360 -0.0450
Pt63 0.0011 -0.0015 -0.0003 0.0036 -0.0140 -0.0092
Pt64 -0.0009 -0.0004 -0.0001 -0.0119 -0.0042 -0.0032
H1 -0.0040 -0.0022 -0.0008 -0.0563 -0.0214 -0.0230
H2 0.0031 0.0610 0.0018 0.3727 0.5858 0.0509
H3 0.0037 0.0049 0.0021 0.0682 0.0466 0.0600
H4 -0.0107 0.0061 0.0047 -0.0842 0.0590 0.1358
O1 -0.0072 -0.0545 -0.0078 -0.3819 -0.5228 -0.2256
O2 -0.0058 0.0099 0.0009 -0.0099 0.0947 0.0255
O3 -0.0019 -0.0142 0.0097 -0.0997 -0.1361 0.2811
O4 0.0719 -0.0009 0.0046 0.7917 -0.0085 0.1332 maximum gradient = 0.8029
S -0.0483 -0.0051 0.0084 -0.5637 -0.0492 0.2434
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Pt1 0.375 0.214 7.202 7.791
Pt2 0.375 0.214 7.203 7.791
Pt3 0.374 0.214 7.203 7.791
Pt4 0.375 0.214 7.202 7.792
Pt5 0.375 0.214 7.202 7.792
Pt6 0.376 0.214 7.203 7.793
Pt7 0.375 0.214 7.203 7.792
Pt8 0.375 0.214 7.202 7.791
Pt9 0.376 0.215 7.201 7.792
Pt10 0.375 0.213 7.203 7.791
Pt11 0.375 0.214 7.202 7.791
Pt12 0.375 0.213 7.203 7.791
Pt13 0.376 0.214 7.202 7.792
Pt14 0.375 0.214 7.203 7.791
Pt15 0.375 0.215 7.202 7.792
Pt16 0.375 0.214 7.203 7.791
Pt17 0.365 0.273 7.197 7.835
Pt18 0.366 0.274 7.196 7.836
Pt19 0.365 0.273 7.198 7.836
Pt20 0.365 0.274 7.198 7.838
Pt21 0.365 0.273 7.198 7.836
Pt22 0.366 0.274 7.197 7.837
Pt23 0.365 0.273 7.198 7.837
Pt24 0.366 0.274 7.196 7.836
Pt25 0.366 0.274 7.198 7.837
Pt26 0.365 0.273 7.198 7.836
Pt27 0.366 0.274 7.198 7.838
Pt28 0.365 0.273 7.198 7.837
Pt29 0.365 0.273 7.196 7.835
Pt30 0.366 0.273 7.197 7.836
Pt31 0.366 0.274 7.197 7.837
Pt32 0.366 0.273 7.196 7.835
Pt33 0.366 0.275 7.195 7.837
Pt34 0.366 0.274 7.199 7.840
Pt35 0.366 0.275 7.195 7.836
Pt36 0.366 0.274 7.198 7.837
Pt37 0.365 0.273 7.198 7.835
Pt38 0.365 0.272 7.198 7.835
Pt39 0.365 0.273 7.198 7.836
Pt40 0.365 0.273 7.197 7.836
Pt41 0.366 0.273 7.198 7.837
Pt42 0.366 0.274 7.198 7.838
Pt43 0.366 0.274 7.198 7.839
Pt44 0.366 0.274 7.198 7.838
Pt45 0.366 0.273 7.201 7.840
Pt46 0.365 0.273 7.197 7.836
Pt47 0.365 0.274 7.192 7.832
Pt48 0.365 0.273 7.198 7.836
Pt49 0.372 0.215 7.216 7.803
Pt50 0.375 0.214 7.205 7.793
Pt51 0.368 0.213 7.211 7.791
Pt52 0.375 0.214 7.203 7.792
Pt53 0.362 0.215 7.206 7.784
Pt54 0.374 0.213 7.206 7.793
Pt55 0.376 0.215 7.209 7.799
Pt56 0.375 0.215 7.202 7.792
Pt57 0.375 0.214 7.202 7.792
Pt58 0.375 0.214 7.203 7.793
Pt59 0.375 0.214 7.202 7.791
Pt60 0.376 0.216 7.210 7.802
Pt61 0.376 0.216 7.201 7.793
Pt62 0.383 0.226 7.217 7.825
Pt63 0.374 0.213 7.205 7.792
Pt64 0.375 0.216 7.202 7.794
H1 0.992 0.783 0.349 2.124
H2 1.145 0.675 0.337 2.156
H3 1.159 0.641 0.350 2.149
H4 1.179 0.629 0.353 2.161
O1 0.152 0.632 0.000 0.783
O2 0.147 0.639 0.000 0.787
O3 0.153 0.628 0.000 0.781
O4 0.154 0.623 0.000 0.777
S 0.528 0.673 0.094 1.295
Total magnetic moment: 0.0001 Bohr magnetons
Atomic partial magnetic moments (Bohr magnetons):
Atom s p d total
----- -------- -------- -------- --------
Pt1 0.000 -0.000 0.000 0.000
Pt2 0.000 -0.000 0.000 0.000
Pt3 0.000 -0.000 0.000 0.000
Pt4 -0.000 -0.000 0.000 0.000
Pt5 0.000 -0.000 0.000 0.000
Pt6 -0.000 -0.000 0.000 -0.000
Pt7 -0.000 -0.000 0.000 0.000
Pt8 0.000 -0.000 0.000 0.000
Pt9 0.000 -0.000 0.000 0.000
Pt10 0.000 -0.000 0.000 0.000
Pt11 0.000 -0.000 0.000 0.000
Pt12 0.000 -0.000 0.000 0.000
Pt13 -0.000 -0.000 0.000 0.000
Pt14 0.000 -0.000 0.000 0.000
Pt15 0.000 -0.000 0.000 0.000
Pt16 0.000 -0.000 0.000 0.000
Pt17 0.000 -0.000 0.000 0.000
Pt18 0.000 -0.000 0.000 0.000
Pt19 0.000 -0.000 0.000 0.000
Pt20 0.000 -0.000 0.000 0.000
Pt21 0.000 -0.000 0.000 0.000
Pt22 0.000 -0.000 0.000 0.000
Pt23 0.000 -0.000 0.000 0.000
Pt24 0.000 -0.000 0.000 0.000
Pt25 0.000 -0.000 0.000 0.000
Pt26 0.000 -0.000 0.000 0.000
Pt27 0.000 -0.000 0.000 0.000
Pt28 0.000 -0.000 0.000 0.000
Pt29 0.000 -0.000 -0.000 -0.000
Pt30 0.000 -0.000 0.000 0.000
Pt31 0.000 -0.000 0.000 0.000
Pt32 0.000 -0.000 0.000 0.000
Pt33 0.000 -0.000 0.000 0.000
Pt34 0.000 -0.000 0.000 0.000
Pt35 0.000 -0.000 0.000 0.000
Pt36 0.000 -0.000 0.000 0.000
Pt37 0.000 -0.000 0.000 0.000
Pt38 0.000 -0.000 0.000 0.000
Pt39 0.000 -0.000 0.000 0.000
Pt40 0.000 -0.000 0.000 0.000
Pt41 0.000 -0.000 0.000 0.000
Pt42 0.000 -0.000 0.000 0.000
Pt43 0.000 -0.000 0.000 0.000
Pt44 0.000 -0.000 -0.000 -0.000
Pt45 0.000 -0.000 0.000 0.000
Pt46 0.000 -0.000 0.000 0.000
Pt47 0.000 -0.000 0.000 0.000
Pt48 0.000 -0.000 -0.000 -0.000
Pt49 0.000 -0.000 0.000 0.000
Pt50 0.000 -0.000 0.000 0.000
Pt51 0.000 -0.000 0.000 0.000
Pt52 0.000 -0.000 0.000 0.000
Pt53 -0.000 -0.000 -0.000 -0.000
Pt54 0.000 -0.000 0.000 0.000
Pt55 -0.000 -0.000 0.000 0.000
Pt56 0.000 -0.000 0.000 0.000
Pt57 0.000 0.000 0.000 0.000
Pt58 0.000 -0.000 0.000 0.000
Pt59 0.000 -0.000 0.000 0.000
Pt60 0.000 -0.000 0.000 0.000
Pt61 0.000 -0.000 0.000 0.000
Pt62 0.000 -0.000 0.000 0.000
Pt63 0.000 -0.000 0.000 0.000
Pt64 0.000 -0.000 0.000 0.000
H1 -0.000 0.000 0.000 0.000
H2 -0.000 -0.000 0.000 -0.000
H3 -0.000 0.000 0.000 0.000
H4 0.000 -0.000 0.000 0.000
O1 -0.000 -0.000 -0.000 -0.000
O2 -0.000 0.000 -0.000 0.000
O3 0.000 0.000 0.000 0.000
O4 0.000 0.000 0.000 0.000
S 0.000 0.000 -0.000 0.000
Analysis of the electronic structure:
The system is a half-metallic ferromagnet.
Bands for spin 1 are metallic:
The Fermi energy is located in the band interval (#319 - #346)
spanning the energy interval (-0.151:0.100)eV with respect to the Fermi level.
Bands for spin 2 are semiconducting:
The valence band (#318) maximum is located near (0.00 0.00 0.00), at -0.190 eV with respect to the Fermi level.
The conduction band (#319) minimum is located near (-0.33 0.33 0.00), at -0.311 eV with respect to the Fermi level.
Indirect band gap of 0.000 eV
The Fermi energy is used as the zero of the energy scale.