Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Ti hcp EAM_Dynamo_Zope_Mishin_TiAl__MO_117656786760_004 [2.88107224552, 4.86086336069] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.40536123 0. 0. ] [-7.20268061 12.47540877 0. ] [ 0. 0. 24.3043168 ]] Unrelaxed Cell Vector: [14.4053612276, -7.2026806138, 12.475408773792987, 0.0, 0.0, 24.30431680345] Unrelaxed Cell Energy: -1208.58769897 Energy of Unrelaxed Cell With Vacancy: -1208.58769897 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:47:02 -1201.922475 0.2183 FIRE: 1 15:47:02 -1201.926069 0.2042 FIRE: 2 15:47:02 -1201.932380 0.1773 FIRE: 3 15:47:02 -1201.939930 0.1402 FIRE: 4 15:47:02 -1201.947112 0.0966 FIRE: 5 15:47:02 -1201.952669 0.0515 FIRE: 6 15:47:02 -1201.956028 0.0423 FIRE: 7 15:47:02 -1201.957344 0.0360 FIRE: 8 15:47:02 -1201.957092 0.0533 FIRE: 9 15:47:02 -1201.957204 0.0519 FIRE: 10 15:47:02 -1201.957418 0.0492 FIRE: 11 15:47:02 -1201.957714 0.0453 FIRE: 12 15:47:02 -1201.958063 0.0402 FIRE: 13 15:47:02 -1201.958435 0.0341 FIRE: 14 15:47:02 -1201.958796 0.0273 FIRE: 15 15:47:02 -1201.959117 0.0198 FIRE: 16 15:47:02 -1201.959398 0.0119 FIRE: 17 15:47:02 -1201.959600 0.0074 FIRE: 18 15:47:02 -1201.959700 0.0090 FIRE: 19 15:47:02 -1201.959706 0.0151 FIRE: 20 15:47:02 -1201.959712 0.0149 FIRE: 21 15:47:02 -1201.959725 0.0145 FIRE: 22 15:47:02 -1201.959743 0.0138 FIRE: 23 15:47:02 -1201.959766 0.0129 FIRE: 24 15:47:03 -1201.959792 0.0119 FIRE: 25 15:47:03 -1201.959819 0.0106 FIRE: 26 15:47:03 -1201.959848 0.0093 FIRE: 27 15:47:03 -1201.959878 0.0076 FIRE: 28 15:47:03 -1201.959909 0.0057 FIRE: 29 15:47:03 -1201.959938 0.0043 FIRE: 30 15:47:03 -1201.959963 0.0039 FIRE: 31 15:47:03 -1201.959983 0.0034 FIRE: 32 15:47:03 -1201.959999 0.0041 FIRE: 33 15:47:03 -1201.960016 0.0053 FIRE: 34 15:47:03 -1201.960038 0.0059 FIRE: 35 15:47:03 -1201.960067 0.0057 FIRE: 36 15:47:03 -1201.960102 0.0046 FIRE: 37 15:47:03 -1201.960134 0.0025 FIRE: 38 15:47:03 -1201.960153 0.0020 FIRE: 39 15:47:03 -1201.960157 0.0032 FIRE: 40 15:47:03 -1201.960158 0.0031 FIRE: 41 15:47:03 -1201.960160 0.0027 FIRE: 42 15:47:03 -1201.960163 0.0023 FIRE: 43 15:47:03 -1201.960166 0.0017 FIRE: 44 15:47:03 -1201.960169 0.0011 FIRE: 45 15:47:03 -1201.960170 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.040502 Iterations: 210 Function evaluations: 444 Current VFE: -2.04050238897 Energy of Supercell: -1208.58769897 Unrelaxed Cell Volume: 4367.79609202 Current Relaxed Cell Volume: 4414.03182283 Current Relaxation Volume: -46.2357308054 Current Cell: [[ 1.47587877e+01 0.00000000e+00 0.00000000e+00] [-7.37939358e+00 1.27814851e+01 0.00000000e+00] [-9.92879293e-05 2.77570137e-05 2.33993318e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:47:06 -1205.793851 0.1593 FIRE: 1 15:47:06 -1205.795960 0.1498 FIRE: 2 15:47:06 -1205.799681 0.1315 FIRE: 3 15:47:06 -1205.804170 0.1060 FIRE: 4 15:47:06 -1205.808496 0.0753 FIRE: 5 15:47:06 -1205.811927 0.0443 FIRE: 6 15:47:06 -1205.814150 0.0436 FIRE: 7 15:47:06 -1205.815316 0.0435 FIRE: 8 15:47:06 -1205.815824 0.0526 FIRE: 9 15:47:06 -1205.815914 0.0518 FIRE: 10 15:47:06 -1205.816085 0.0501 FIRE: 11 15:47:06 -1205.816323 0.0477 FIRE: 12 15:47:06 -1205.816606 0.0445 FIRE: 13 15:47:06 -1205.816911 0.0406 FIRE: 14 15:47:06 -1205.817214 0.0361 FIRE: 15 15:47:06 -1205.817491 0.0310 FIRE: 16 15:47:06 -1205.817748 0.0249 FIRE: 17 15:47:06 -1205.817955 0.0176 FIRE: 18 15:47:06 -1205.818093 0.0100 FIRE: 19 15:47:06 -1205.818164 0.0151 FIRE: 20 15:47:06 -1205.818193 0.0185 FIRE: 21 15:47:06 -1205.818202 0.0182 FIRE: 22 15:47:06 -1205.818219 0.0177 FIRE: 23 15:47:06 -1205.818243 0.0169 FIRE: 24 15:47:06 -1205.818274 0.0159 FIRE: 25 15:47:06 -1205.818308 0.0147 FIRE: 26 15:47:06 -1205.818345 0.0133 FIRE: 27 15:47:06 -1205.818382 0.0117 FIRE: 28 15:47:06 -1205.818422 0.0098 FIRE: 29 15:47:06 -1205.818461 0.0076 FIRE: 30 15:47:06 -1205.818497 0.0051 FIRE: 31 15:47:06 -1205.818528 0.0047 FIRE: 32 15:47:06 -1205.818551 0.0054 FIRE: 33 15:47:06 -1205.818569 0.0066 FIRE: 34 15:47:06 -1205.818586 0.0079 FIRE: 35 15:47:06 -1205.818607 0.0086 FIRE: 36 15:47:06 -1205.818633 0.0083 FIRE: 37 15:47:06 -1205.818660 0.0068 FIRE: 38 15:47:06 -1205.818681 0.0040 FIRE: 39 15:47:06 -1205.818684 0.0028 FIRE: 40 15:47:06 -1205.818684 0.0027 FIRE: 41 15:47:06 -1205.818686 0.0024 FIRE: 42 15:47:06 -1205.818688 0.0021 FIRE: 43 15:47:06 -1205.818690 0.0017 FIRE: 44 15:47:06 -1205.818692 0.0013 FIRE: 45 15:47:06 -1205.818693 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.065463 Iterations: 196 Function evaluations: 416 Current VFE: -2.06546311419 Energy of Supercell: -1208.58769897 Unrelaxed Cell Volume: 4367.79609202 Current Relaxed Cell Volume: 4414.25795598 Current Relaxation Volume: -46.4618639551 Current Cell: [[ 1.47607105e+01 0.00000000e+00 0.00000000e+00] [-7.38035467e+00 1.27831499e+01 0.00000000e+00] [-9.89195800e-05 2.84913752e-05 2.33944352e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:47:09 -1205.818811 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.065463 Iterations: 304 Function evaluations: 570 Step Time Energy fmax FIRE: 0 15:47:15 -1205.818811 0.0009 FIRE: 1 15:47:15 -1205.818811 0.0008 FIRE: 2 15:47:15 -1205.818812 0.0007 FIRE: 3 15:47:15 -1205.818812 0.0006 FIRE: 4 15:47:15 -1205.818812 0.0005 FIRE: 5 15:47:15 -1205.818813 0.0004 FIRE: 6 15:47:15 -1205.818813 0.0004 FIRE: 7 15:47:15 -1205.818813 0.0004 FIRE: 8 15:47:15 -1205.818813 0.0003 FIRE: 9 15:47:15 -1205.818813 0.0003 FIRE: 10 15:47:15 -1205.818814 0.0002 FIRE: 11 15:47:15 -1205.818814 0.0002 FIRE: 12 15:47:15 -1205.818814 0.0002 FIRE: 13 15:47:15 -1205.818814 0.0002 FIRE: 14 15:47:15 -1205.818814 0.0002 FIRE: 15 15:47:15 -1205.818814 0.0001 FIRE: 16 15:47:15 -1205.818814 0.0001 FIRE: 17 15:47:15 -1205.818814 0.0001 FIRE: 18 15:47:15 -1205.818814 0.0001 FIRE: 19 15:47:15 -1205.818814 0.0001 Optimization terminated successfully. Current function value: -2.065465 Iterations: 279 Function evaluations: 578 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -2.06546549424 Vacancy Formation Energy (unrelaxed): 1.83087341637 Unrelaxed Cell Volume: 4367.79609202 Relaxed Cell Volume: 4414.25795598 Relaxation Volume: -46.4618639551 Relaxed Cell Vector: [14.760702164086798, -7.3803514375162536, 12.783143564170516, 2.0260482833135865e-06, 2.4188453041077092e-05, 23.39445694746353] Unrelaxed Cell Vector: [14.4053612276, -7.2026806138, 12.475408773792987, 0.0, 0.0, 24.30431680345] Relaxed Cell: [[ 1.47607022e+01 0.00000000e+00 0.00000000e+00] [-7.38035144e+00 1.27831436e+01 0.00000000e+00] [ 2.02604828e-06 2.41884530e-05 2.33944569e+01]] Unrelaxed Cell: [[14.40536123 0. 0. ] [-7.20268061 12.47540877 0. ] [ 0. 0. 24.3043168 ]] Supercell Size: 6 Unrelaxed Cell: [[17.28643347 0. 0. ] [-8.64321674 14.97049053 0. ] [ 0. 0. 29.16518016]] Unrelaxed Cell Vector: [17.28643347312, -8.64321673656, 14.970490528551583, 0.0, 0.0, 29.165180164139997] Unrelaxed Cell Energy: -2088.43954382 Energy of Unrelaxed Cell With Vacancy: -2088.43954382 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:47:22 -2081.774320 0.2183 FIRE: 1 15:47:22 -2081.777914 0.2042 FIRE: 2 15:47:22 -2081.784226 0.1774 FIRE: 3 15:47:22 -2081.791786 0.1403 FIRE: 4 15:47:22 -2081.799004 0.0968 FIRE: 5 15:47:22 -2081.804660 0.0519 FIRE: 6 15:47:22 -2081.808261 0.0478 FIRE: 7 15:47:22 -2081.810043 0.0396 FIRE: 8 15:47:22 -2081.810581 0.0512 FIRE: 9 15:47:22 -2081.810716 0.0497 FIRE: 10 15:47:22 -2081.810973 0.0468 FIRE: 11 15:47:22 -2081.811327 0.0425 FIRE: 12 15:47:22 -2081.811745 0.0371 FIRE: 13 15:47:22 -2081.812188 0.0306 FIRE: 14 15:47:22 -2081.812616 0.0232 FIRE: 15 15:47:22 -2081.812993 0.0168 FIRE: 16 15:47:22 -2081.813317 0.0120 FIRE: 17 15:47:22 -2081.813541 0.0078 FIRE: 18 15:47:22 -2081.813636 0.0135 FIRE: 19 15:47:22 -2081.813619 0.0211 FIRE: 20 15:47:22 -2081.813627 0.0208 FIRE: 21 15:47:22 -2081.813644 0.0203 FIRE: 22 15:47:22 -2081.813667 0.0195 FIRE: 23 15:47:22 -2081.813696 0.0184 FIRE: 24 15:47:22 -2081.813729 0.0171 FIRE: 25 15:47:22 -2081.813765 0.0156 FIRE: 26 15:47:22 -2081.813802 0.0139 FIRE: 27 15:47:22 -2081.813842 0.0119 FIRE: 28 15:47:22 -2081.813883 0.0095 FIRE: 29 15:47:22 -2081.813922 0.0068 FIRE: 30 15:47:22 -2081.813955 0.0038 FIRE: 31 15:47:22 -2081.813983 0.0040 FIRE: 32 15:47:22 -2081.814005 0.0048 FIRE: 33 15:47:22 -2081.814026 0.0055 FIRE: 34 15:47:22 -2081.814053 0.0057 FIRE: 35 15:47:22 -2081.814090 0.0061 FIRE: 36 15:47:22 -2081.814136 0.0053 FIRE: 37 15:47:22 -2081.814183 0.0034 FIRE: 38 15:47:22 -2081.814217 0.0018 FIRE: 39 15:47:22 -2081.814231 0.0031 FIRE: 40 15:47:22 -2081.814233 0.0030 FIRE: 41 15:47:22 -2081.814235 0.0027 FIRE: 42 15:47:22 -2081.814239 0.0023 FIRE: 43 15:47:22 -2081.814243 0.0018 FIRE: 44 15:47:22 -2081.814246 0.0012 FIRE: 45 15:47:22 -2081.814249 0.0011 FIRE: 46 15:47:22 -2081.814251 0.0010 FIRE: 47 15:47:22 -2081.814253 0.0013 FIRE: 48 15:47:23 -2081.814255 0.0016 FIRE: 49 15:47:23 -2081.814257 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.888796 Iterations: 224 Function evaluations: 459 Current VFE: -4.88879637884 Energy of Supercell: -2088.43954382 Unrelaxed Cell Volume: 7547.55164701 Current Relaxed Cell Volume: 7630.19095079 Current Relaxation Volume: -82.6393037728 Current Cell: [[ 1.77129324e+01 0.00000000e+00 0.00000000e+00] [-8.85646627e+00 1.53398491e+01 0.00000000e+00] [-5.22068069e-05 3.83020482e-06 2.80817297e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:47:30 -2088.493989 0.1647 FIRE: 1 15:47:30 -2088.496185 0.1549 FIRE: 2 15:47:30 -2088.500061 0.1359 FIRE: 3 15:47:30 -2088.504748 0.1095 FIRE: 4 15:47:30 -2088.509287 0.0777 FIRE: 5 15:47:30 -2088.512926 0.0447 FIRE: 6 15:47:30 -2088.515349 0.0447 FIRE: 7 15:47:30 -2088.516706 0.0446 FIRE: 8 15:47:30 -2088.517412 0.0528 FIRE: 9 15:47:30 -2088.517647 0.0575 FIRE: 10 15:47:30 -2088.517760 0.0563 FIRE: 11 15:47:30 -2088.517977 0.0538 FIRE: 12 15:47:30 -2088.518277 0.0503 FIRE: 13 15:47:30 -2088.518632 0.0457 FIRE: 14 15:47:30 -2088.519010 0.0402 FIRE: 15 15:47:30 -2088.519379 0.0339 FIRE: 16 15:47:30 -2088.519707 0.0269 FIRE: 17 15:47:30 -2088.519996 0.0188 FIRE: 18 15:47:30 -2088.520206 0.0095 FIRE: 19 15:47:30 -2088.520307 0.0087 FIRE: 20 15:47:30 -2088.520309 0.0147 FIRE: 21 15:47:30 -2088.520316 0.0145 FIRE: 22 15:47:30 -2088.520328 0.0141 FIRE: 23 15:47:30 -2088.520346 0.0136 FIRE: 24 15:47:30 -2088.520369 0.0128 FIRE: 25 15:47:30 -2088.520395 0.0118 FIRE: 26 15:47:30 -2088.520423 0.0108 FIRE: 27 15:47:30 -2088.520452 0.0095 FIRE: 28 15:47:30 -2088.520484 0.0081 FIRE: 29 15:47:30 -2088.520517 0.0064 FIRE: 30 15:47:30 -2088.520550 0.0044 FIRE: 31 15:47:30 -2088.520579 0.0030 FIRE: 32 15:47:30 -2088.520603 0.0042 FIRE: 33 15:47:30 -2088.520624 0.0060 FIRE: 34 15:47:30 -2088.520643 0.0074 FIRE: 35 15:47:30 -2088.520665 0.0081 FIRE: 36 15:47:30 -2088.520692 0.0079 FIRE: 37 15:47:30 -2088.520723 0.0067 FIRE: 38 15:47:30 -2088.520752 0.0042 FIRE: 39 15:47:30 -2088.520769 0.0017 FIRE: 40 15:47:30 -2088.520768 0.0026 FIRE: 41 15:47:30 -2088.520769 0.0025 FIRE: 42 15:47:30 -2088.520770 0.0023 FIRE: 43 15:47:30 -2088.520773 0.0019 FIRE: 44 15:47:30 -2088.520775 0.0015 FIRE: 45 15:47:30 -2088.520777 0.0011 FIRE: 46 15:47:30 -2088.520778 0.0006 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.915662 Iterations: 187 Function evaluations: 399 Current VFE: -4.91566164711 Energy of Supercell: -2088.43954382 Unrelaxed Cell Volume: 7547.55164701 Current Relaxed Cell Volume: 7630.47101919 Current Relaxation Volume: -82.9193721757 Current Cell: [[ 1.77143677e+01 0.00000000e+00 0.00000000e+00] [-8.85718316e+00 1.53410925e+01 0.00000000e+00] [-5.30801259e-05 3.87644289e-06 2.80782092e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:47:37 -2088.520855 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.915662 Iterations: 203 Function evaluations: 424 Step Time Energy fmax FIRE: 0 15:47:44 -2088.520855 0.0007 FIRE: 1 15:47:44 -2088.520855 0.0007 FIRE: 2 15:47:44 -2088.520855 0.0006 FIRE: 3 15:47:44 -2088.520856 0.0006 FIRE: 4 15:47:44 -2088.520856 0.0004 FIRE: 5 15:47:44 -2088.520856 0.0003 FIRE: 6 15:47:44 -2088.520857 0.0002 FIRE: 7 15:47:44 -2088.520857 0.0003 FIRE: 8 15:47:44 -2088.520857 0.0003 FIRE: 9 15:47:44 -2088.520858 0.0003 FIRE: 10 15:47:44 -2088.520858 0.0002 FIRE: 11 15:47:44 -2088.520858 0.0002 FIRE: 12 15:47:44 -2088.520858 0.0002 FIRE: 13 15:47:44 -2088.520858 0.0002 FIRE: 14 15:47:44 -2088.520858 0.0002 FIRE: 15 15:47:44 -2088.520858 0.0001 FIRE: 16 15:47:44 -2088.520858 0.0001 FIRE: 17 15:47:44 -2088.520858 0.0001 FIRE: 18 15:47:44 -2088.520858 0.0001 FIRE: 19 15:47:44 -2088.520858 0.0001 Optimization terminated successfully. Current function value: -4.915665 Iterations: 240 Function evaluations: 524 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -4.91566470633 Vacancy Formation Energy (unrelaxed): 1.83087341636 Unrelaxed Cell Volume: 7547.55164701 Relaxed Cell Volume: 7630.47101919 Relaxation Volume: -82.9193721757 Relaxed Cell Vector: [17.714367057519954, -8.857183583654873, 15.341091960771498, -1.0105697422167521e-07, 5.253688403774498e-06, 28.078211124060566] Unrelaxed Cell Vector: [17.28643347312, -8.64321673656, 14.970490528551583, 0.0, 0.0, 29.165180164139997] Relaxed Cell: [[ 1.77143671e+01 0.00000000e+00 0.00000000e+00] [-8.85718358e+00 1.53410920e+01 0.00000000e+00] [-1.01056974e-07 5.25368840e-06 2.80782111e+01]] Unrelaxed Cell: [[17.28643347 0. 0. ] [-8.64321674 14.97049053 0. ] [ 0. 0. 29.16518016]] Supercell Size: 7 Unrelaxed Cell: [[ 20.16750572 0. 0. ] [-10.08375286 17.46557228 0. ] [ 0. 0. 34.02604352]] Unrelaxed Cell Vector: [20.16750571864, -10.08375285932, 17.46557228331018, 0.0, 0.0, 34.02604352483] Unrelaxed Cell Energy: -3316.36464598 Energy of Unrelaxed Cell With Vacancy: -3316.36464598 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:47:53 -3309.699422 0.2183 FIRE: 1 15:47:53 -3309.703016 0.2042 FIRE: 2 15:47:53 -3309.709329 0.1774 FIRE: 3 15:47:53 -3309.716889 0.1403 FIRE: 4 15:47:53 -3309.724108 0.0968 FIRE: 5 15:47:53 -3309.729772 0.0519 FIRE: 6 15:47:53 -3309.733398 0.0487 FIRE: 7 15:47:53 -3309.735251 0.0413 FIRE: 8 15:47:53 -3309.735965 0.0512 FIRE: 9 15:47:53 -3309.736113 0.0497 FIRE: 10 15:47:53 -3309.736395 0.0467 FIRE: 11 15:47:53 -3309.736786 0.0424 FIRE: 12 15:47:53 -3309.737251 0.0368 FIRE: 13 15:47:53 -3309.737750 0.0302 FIRE: 14 15:47:53 -3309.738241 0.0228 FIRE: 15 15:47:53 -3309.738687 0.0169 FIRE: 16 15:47:53 -3309.739090 0.0121 FIRE: 17 15:47:54 -3309.739402 0.0087 FIRE: 18 15:47:54 -3309.739586 0.0146 FIRE: 19 15:47:54 -3309.739651 0.0226 FIRE: 20 15:47:54 -3309.739660 0.0223 FIRE: 21 15:47:54 -3309.739677 0.0218 FIRE: 22 15:47:54 -3309.739703 0.0210 FIRE: 23 15:47:54 -3309.739735 0.0199 FIRE: 24 15:47:54 -3309.739771 0.0187 FIRE: 25 15:47:54 -3309.739812 0.0172 FIRE: 26 15:47:54 -3309.739854 0.0155 FIRE: 27 15:47:54 -3309.739900 0.0136 FIRE: 28 15:47:54 -3309.739950 0.0112 FIRE: 29 15:47:54 -3309.740000 0.0086 FIRE: 30 15:47:54 -3309.740047 0.0057 FIRE: 31 15:47:54 -3309.740092 0.0054 FIRE: 32 15:47:54 -3309.740133 0.0060 FIRE: 33 15:47:54 -3309.740176 0.0061 FIRE: 34 15:47:54 -3309.740223 0.0057 FIRE: 35 15:47:54 -3309.740277 0.0049 FIRE: 36 15:47:54 -3309.740335 0.0040 FIRE: 37 15:47:54 -3309.740387 0.0024 FIRE: 38 15:47:54 -3309.740420 0.0023 FIRE: 39 15:47:54 -3309.740432 0.0035 FIRE: 40 15:47:54 -3309.740434 0.0034 FIRE: 41 15:47:54 -3309.740438 0.0031 FIRE: 42 15:47:54 -3309.740443 0.0027 FIRE: 43 15:47:54 -3309.740449 0.0021 FIRE: 44 15:47:54 -3309.740454 0.0015 FIRE: 45 15:47:54 -3309.740459 0.0010 FIRE: 46 15:47:54 -3309.740464 0.0011 FIRE: 47 15:47:54 -3309.740468 0.0016 FIRE: 48 15:47:54 -3309.740472 0.0019 FIRE: 49 15:47:54 -3309.740477 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -8.865488 Iterations: 216 Function evaluations: 455 Current VFE: -8.86548767149 Energy of Supercell: -3316.36464598 Unrelaxed Cell Volume: 11985.2324765 Current Relaxed Cell Volume: 12118.7288 Current Relaxation Volume: -133.496323464 Current Cell: [[ 2.06665776e+01 0.00000000e+00 0.00000000e+00] [-1.03332884e+01 1.78977819e+01 0.00000000e+00] [-1.15164994e-05 -1.32177932e-04 3.27634248e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:48:05 -3320.395783 0.1666 FIRE: 1 15:48:05 -3320.398016 0.1567 FIRE: 2 15:48:05 -3320.401963 0.1376 FIRE: 3 15:48:05 -3320.406743 0.1109 FIRE: 4 15:48:05 -3320.411387 0.0788 FIRE: 5 15:48:05 -3320.415135 0.0447 FIRE: 6 15:48:05 -3320.417665 0.0450 FIRE: 7 15:48:05 -3320.419126 0.0450 FIRE: 8 15:48:05 -3320.419938 0.0529 FIRE: 9 15:48:05 -3320.420277 0.0577 FIRE: 10 15:48:05 -3320.420393 0.0565 FIRE: 11 15:48:05 -3320.420613 0.0541 FIRE: 12 15:48:05 -3320.420918 0.0505 FIRE: 13 15:48:05 -3320.421279 0.0459 FIRE: 14 15:48:05 -3320.421665 0.0404 FIRE: 15 15:48:05 -3320.422042 0.0340 FIRE: 16 15:48:05 -3320.422381 0.0271 FIRE: 17 15:48:05 -3320.422682 0.0190 FIRE: 18 15:48:05 -3320.422907 0.0097 FIRE: 19 15:48:05 -3320.423028 0.0092 FIRE: 20 15:48:05 -3320.423053 0.0154 FIRE: 21 15:48:05 -3320.423059 0.0152 FIRE: 22 15:48:05 -3320.423073 0.0148 FIRE: 23 15:48:05 -3320.423092 0.0142 FIRE: 24 15:48:05 -3320.423116 0.0134 FIRE: 25 15:48:05 -3320.423144 0.0124 FIRE: 26 15:48:05 -3320.423174 0.0113 FIRE: 27 15:48:05 -3320.423206 0.0101 FIRE: 28 15:48:05 -3320.423241 0.0086 FIRE: 29 15:48:05 -3320.423278 0.0069 FIRE: 30 15:48:05 -3320.423315 0.0049 FIRE: 31 15:48:05 -3320.423350 0.0033 FIRE: 32 15:48:05 -3320.423382 0.0043 FIRE: 33 15:48:05 -3320.423411 0.0062 FIRE: 34 15:48:05 -3320.423441 0.0076 FIRE: 35 15:48:05 -3320.423475 0.0083 FIRE: 36 15:48:05 -3320.423516 0.0081 FIRE: 37 15:48:05 -3320.423561 0.0069 FIRE: 38 15:48:05 -3320.423603 0.0044 FIRE: 39 15:48:05 -3320.423630 0.0019 FIRE: 40 15:48:05 -3320.423638 0.0026 FIRE: 41 15:48:05 -3320.423639 0.0025 FIRE: 42 15:48:05 -3320.423641 0.0023 FIRE: 43 15:48:05 -3320.423644 0.0019 FIRE: 44 15:48:06 -3320.423647 0.0015 FIRE: 45 15:48:06 -3320.423649 0.0010 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -8.893405 Iterations: 173 Function evaluations: 384 Current VFE: -8.8934048028 Energy of Supercell: -3316.36464598 Unrelaxed Cell Volume: 11985.2324765 Current Relaxed Cell Volume: 12119.037204 Current Relaxation Volume: -133.804727468 Current Cell: [[ 2.06676699e+01 0.00000000e+00 0.00000000e+00] [-1.03338354e+01 1.78987279e+01 0.00000000e+00] [-1.18373605e-05 -1.32170362e-04 3.27607955e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:48:16 -3320.423700 0.0011 FIRE: 1 15:48:16 -3320.423700 0.0010 FIRE: 2 15:48:16 -3320.423701 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -8.893406 Iterations: 208 Function evaluations: 426 Current VFE: -8.89340625236 Energy of Supercell: -3316.36464598 Unrelaxed Cell Volume: 11985.2324765 Current Relaxed Cell Volume: 12119.0380069 Current Relaxation Volume: -133.805530386 Current Cell: [[ 2.06676712e+01 0.00000000e+00 0.00000000e+00] [-1.03338354e+01 1.78987287e+01 0.00000000e+00] [-1.83364210e-05 -1.57875750e-06 3.27607941e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 15:48:26 -3320.423701 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -8.893406 Iterations: 207 Function evaluations: 418 Step Time Energy fmax FIRE: 0 15:48:37 -3320.423701 0.0009 FIRE: 1 15:48:37 -3320.423702 0.0008 FIRE: 2 15:48:37 -3320.423703 0.0007 FIRE: 3 15:48:37 -3320.423703 0.0005 FIRE: 4 15:48:37 -3320.423705 0.0005 FIRE: 5 15:48:37 -3320.423706 0.0004 FIRE: 6 15:48:37 -3320.423707 0.0004 FIRE: 7 15:48:37 -3320.423708 0.0004 FIRE: 8 15:48:37 -3320.423709 0.0004 FIRE: 9 15:48:37 -3320.423710 0.0004 FIRE: 10 15:48:37 -3320.423711 0.0004 FIRE: 11 15:48:37 -3320.423712 0.0002 FIRE: 12 15:48:37 -3320.423712 0.0003 FIRE: 13 15:48:37 -3320.423712 0.0003 FIRE: 14 15:48:37 -3320.423712 0.0003 FIRE: 15 15:48:37 -3320.423713 0.0003 FIRE: 16 15:48:37 -3320.423713 0.0002 FIRE: 17 15:48:37 -3320.423713 0.0002 FIRE: 18 15:48:37 -3320.423713 0.0001 FIRE: 19 15:48:37 -3320.423713 0.0001 Optimization terminated successfully. Current function value: -8.893418 Iterations: 228 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -8.89341766625 Vacancy Formation Energy (unrelaxed): 1.83087341637 Unrelaxed Cell Volume: 11985.2324765 Relaxed Cell Volume: 12119.0380069 Relaxation Volume: -133.805530386 Relaxed Cell Vector: [20.66767110219468, -10.333836262309688, 17.898729010002388, -1.754329502944595e-05, -1.6862199402591181e-06, 32.76079087888735] Unrelaxed Cell Vector: [20.16750571864, -10.08375285932, 17.46557228331018, 0.0, 0.0, 34.02604352483] Relaxed Cell: [[ 2.06676711e+01 0.00000000e+00 0.00000000e+00] [-1.03338363e+01 1.78987290e+01 0.00000000e+00] [-1.75432950e-05 -1.68621994e-06 3.27607909e+01]] Unrelaxed Cell: [[ 20.16750572 0. 0. ] [-10.08375286 17.46557228 0. ] [ 0. 0. 34.02604352]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8308734163656482, 1.830873416360646, 1.8308734163683766] Formation Energy By Size: [-2.0654654942386514, -4.91566470633461, -8.893417666252844] Relaxation Volume By Size: [-46.46186395510085, -82.91937217568466, -133.80553038616927] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.83087342 1.83087342] Fitting Results: (array([1.83087342e+00, 1.48420323e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-2.06546549 -4.91566471] Fitting Results: (array([ -8.83077351, 845.66350249]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-46.46186396 -82.91937218] Fitting Results: (array([ -132.99836698, 10817.06287863]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.83087342 1.83087342] Fitting Results: (array([ 1.83087342e+00, -4.51011299e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-4.91566471 -8.89341767] Fitting Results: (array([ -15.65872979, 2320.50205744]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -82.91937218 -133.80553039] Fitting Results: (array([ -220.35206719, 29685.46212203]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.83087342 1.83087342 1.83087342] Fitting Results: (array([ 1.83087342e+00, -2.55680504e-10]), array([2.9868615e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-2.06546549 -4.91566471 -8.89341767] Fitting Results: (array([ -11.89172973, 1273.75602994]), array([1.80828012]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -46.46186396 -82.91937218 -133.80553039] Fitting Results: (array([ -172.15881867, 16293.87977767]), array([295.96943028]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.83087342 1.83087342 1.83087342] Fitting Results: (array([ 1.83087342e+00, -3.66575219e-08, 1.55181555e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-2.06546549 -4.91566471 -8.89341767] Fitting Results: (array([-2.28170710e+01, 1.02304691e+04, -3.81825922e+04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ -46.46186396 -82.91937218 -133.80553039] Fitting Results: (array([-3.11932559e+02, 1.30881906e+05, -4.88490345e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.83087342 1.83087342 1.83087342] Fitting Results: (array([ 1.83087342e+00, -1.91747499e-08, 3.63785352e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-2.06546549 -4.91566471 -8.89341767] Fitting Results: (array([-2.08528449e+01, 5.92881386e+03, -8.95097859e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ -46.46186396 -82.91937218 -133.80553039] Fitting Results: (array([-2.86803162e+02, 7.58485269e+04, -1.14514661e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.83087342 1.83087342 1.83087342] Fitting Results: (array([ 1.83087342e+00, -1.34045505e-08, 1.17887243e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-2.06546549 -4.91566471 -8.89341767] Fitting Results: (array([-1.95738423e+01, 4.50904997e+03, -2.90062858e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ -46.46186396 -82.91937218 -133.80553039] Fitting Results: (array([-2.70440198e+02, 5.76847273e+04, -3.71092944e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.8308734163537752, 1.830873416381525]) list([1.8308734163662153]) list([1.8308734164106175]) list([1.8308734164026346]) list([1.8308734163974372])] Formation Energy Fits By Size: [list([-8.830773514158725, -15.658729787058661]) list([-11.891729731606357]) list([-22.817071040905347]) list([-20.85284488482643]) list([-19.57384232885906])] Relaxation Volume Fits By Size: [list([-132.99836698417886, -220.35206718510375]) list([-172.1588186713591]) list([-311.9325593312344]) list([-286.8031624945936]) list([-270.44019803425755])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.830873416381525 "source-unit" "eV" "source-std-uncert-value" 1.1413893389581759e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.88107224552 "source-unit" "angstrom" } "host-b" { "source-value" 2.88107224552 "source-unit" "angstrom" } "host-c" { "source-value" 4.86086336069 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.8343507958823215 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.88107224552 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.88107224552 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.86086336069 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -15.658729787058661 "source-unit" "eV" "source-std-uncert-value" 7.158341253855785 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.88107224552 "source-unit" "angstrom" } "host-b" { "source-value" 2.88107224552 "source-unit" "angstrom" } "host-c" { "source-value" 4.86086336069 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.8343507958823215 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.88107224552 "source-unit" "angstrom" } "reservoir-b" { "source-value" 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