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: Zr hcp EAM_Dynamo_Mendelev_Sordelet_CuZr__MO_120596890176_003 [3.18830771684, 5.28461362067] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.94153858 0. 0. ] [-7.97076929 13.80577739 0. ] [ 0. 0. 26.4230681 ]] Unrelaxed Cell Vector: [15.9415385842, -7.9707692921, 13.805777389327012, 0.0, 0.0, 26.42306810335] Unrelaxed Cell Energy: -1616.4791805 Energy of Unrelaxed Cell With Vacancy: -1616.4791805 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:58 -1607.708273 0.1688 FIRE: 1 22:32:58 -1607.712073 0.1602 FIRE: 2 22:32:58 -1607.718910 0.1433 FIRE: 3 22:32:58 -1607.727435 0.1193 FIRE: 4 22:32:58 -1607.736016 0.0896 FIRE: 5 22:32:58 -1607.743117 0.0563 FIRE: 6 22:32:58 -1607.747663 0.0274 FIRE: 7 22:32:58 -1607.749381 0.0241 FIRE: 8 22:32:58 -1607.748763 0.0410 FIRE: 9 22:32:58 -1607.748870 0.0401 FIRE: 10 22:32:58 -1607.749075 0.0385 FIRE: 11 22:32:58 -1607.749361 0.0361 FIRE: 12 22:32:58 -1607.749703 0.0329 FIRE: 13 22:32:58 -1607.750074 0.0291 FIRE: 14 22:32:58 -1607.750444 0.0248 FIRE: 15 22:32:58 -1607.750784 0.0199 FIRE: 16 22:32:58 -1607.751093 0.0142 FIRE: 17 22:32:58 -1607.751326 0.0076 FIRE: 18 22:32:58 -1607.751435 0.0048 FIRE: 19 22:32:58 -1607.751408 0.0085 FIRE: 20 22:32:58 -1607.751411 0.0084 FIRE: 21 22:32:58 -1607.751419 0.0082 FIRE: 22 22:32:58 -1607.751429 0.0079 FIRE: 23 22:32:58 -1607.751442 0.0075 FIRE: 24 22:32:58 -1607.751457 0.0070 FIRE: 25 22:32:58 -1607.751474 0.0064 FIRE: 26 22:32:58 -1607.751491 0.0057 FIRE: 27 22:32:58 -1607.751509 0.0049 FIRE: 28 22:32:58 -1607.751529 0.0040 FIRE: 29 22:32:58 -1607.751547 0.0029 FIRE: 30 22:32:58 -1607.751562 0.0024 FIRE: 31 22:32:58 -1607.751573 0.0022 FIRE: 32 22:32:58 -1607.751578 0.0019 FIRE: 33 22:32:58 -1607.751579 0.0027 FIRE: 34 22:32:58 -1607.751580 0.0026 FIRE: 35 22:32:58 -1607.751581 0.0026 FIRE: 36 22:32:58 -1607.751582 0.0025 FIRE: 37 22:32:58 -1607.751584 0.0024 FIRE: 38 22:32:58 -1607.751586 0.0022 FIRE: 39 22:32:58 -1607.751588 0.0021 FIRE: 40 22:32:58 -1607.751591 0.0019 FIRE: 41 22:32:58 -1607.751594 0.0016 FIRE: 42 22:32:58 -1607.751597 0.0014 FIRE: 43 22:32:58 -1607.751600 0.0013 FIRE: 44 22:32:58 -1607.751603 0.0012 FIRE: 45 22:32:58 -1607.751605 0.0011 FIRE: 46 22:32:58 -1607.751607 0.0010 FIRE: 47 22:32:59 -1607.751609 0.0010 FIRE: 48 22:32:59 -1607.751611 0.0013 FIRE: 49 22:32:59 -1607.751613 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.437842 Iterations: 191 Function evaluations: 424 Current VFE: 1.43784202213 Energy of Supercell: -1616.4791805 Unrelaxed Cell Volume: 5815.32974074 Current Relaxed Cell Volume: 5853.55167438 Current Relaxation Volume: -38.2219336455 Current Cell: [[ 1.61002850e+01 0.00000000e+00 0.00000000e+00] [-8.05014237e+00 1.39432547e+01 0.00000000e+00] [-5.12912842e-05 8.25073406e-05 2.60748447e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:08 -1608.575422 0.0370 FIRE: 1 22:33:09 -1608.575548 0.0354 FIRE: 2 22:33:09 -1608.575780 0.0323 FIRE: 3 22:33:09 -1608.576081 0.0279 FIRE: 4 22:33:09 -1608.576403 0.0223 FIRE: 5 22:33:09 -1608.576702 0.0160 FIRE: 6 22:33:09 -1608.576941 0.0101 FIRE: 7 22:33:09 -1608.577101 0.0089 FIRE: 8 22:33:09 -1608.577189 0.0091 FIRE: 9 22:33:09 -1608.577207 0.0116 FIRE: 10 22:33:09 -1608.577212 0.0115 FIRE: 11 22:33:09 -1608.577221 0.0111 FIRE: 12 22:33:09 -1608.577233 0.0106 FIRE: 13 22:33:09 -1608.577249 0.0100 FIRE: 14 22:33:09 -1608.577266 0.0092 FIRE: 15 22:33:09 -1608.577283 0.0083 FIRE: 16 22:33:09 -1608.577300 0.0072 FIRE: 17 22:33:09 -1608.577316 0.0060 FIRE: 18 22:33:09 -1608.577330 0.0044 FIRE: 19 22:33:09 -1608.577340 0.0027 FIRE: 20 22:33:09 -1608.577345 0.0019 FIRE: 21 22:33:09 -1608.577346 0.0031 FIRE: 22 22:33:09 -1608.577346 0.0030 FIRE: 23 22:33:09 -1608.577347 0.0030 FIRE: 24 22:33:09 -1608.577348 0.0028 FIRE: 25 22:33:09 -1608.577349 0.0027 FIRE: 26 22:33:09 -1608.577350 0.0025 FIRE: 27 22:33:09 -1608.577352 0.0023 FIRE: 28 22:33:09 -1608.577353 0.0021 FIRE: 29 22:33:09 -1608.577355 0.0018 FIRE: 30 22:33:09 -1608.577357 0.0014 FIRE: 31 22:33:09 -1608.577358 0.0010 FIRE: 32 22:33:09 -1608.577359 0.0007 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.435900 Iterations: 195 Function evaluations: 416 Current VFE: 1.43589968636 Energy of Supercell: -1616.4791805 Unrelaxed Cell Volume: 5815.32974074 Current Relaxed Cell Volume: 5853.61194555 Current Relaxation Volume: -38.2822048095 Current Cell: [[ 1.61006502e+01 0.00000000e+00 0.00000000e+00] [-8.05032531e+00 1.39435718e+01 0.00000000e+00] [-5.25189906e-05 8.22883600e-05 2.60739289e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:19 -1608.577364 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.435900 Iterations: 287 Function evaluations: 538 Step Time Energy fmax FIRE: 0 22:33:32 -1608.577364 0.0008 FIRE: 1 22:33:32 -1608.577364 0.0007 FIRE: 2 22:33:32 -1608.577365 0.0007 FIRE: 3 22:33:32 -1608.577365 0.0007 FIRE: 4 22:33:32 -1608.577366 0.0006 FIRE: 5 22:33:32 -1608.577366 0.0005 FIRE: 6 22:33:32 -1608.577367 0.0005 FIRE: 7 22:33:32 -1608.577368 0.0005 FIRE: 8 22:33:32 -1608.577368 0.0005 FIRE: 9 22:33:32 -1608.577369 0.0005 FIRE: 10 22:33:32 -1608.577370 0.0004 FIRE: 11 22:33:32 -1608.577370 0.0002 FIRE: 12 22:33:32 -1608.577370 0.0001 FIRE: 13 22:33:32 -1608.577370 0.0001 FIRE: 14 22:33:32 -1608.577370 0.0001 FIRE: 15 22:33:32 -1608.577370 0.0001 FIRE: 16 22:33:32 -1608.577370 0.0001 FIRE: 17 22:33:32 -1608.577370 0.0001 FIRE: 18 22:33:32 -1608.577370 0.0001 FIRE: 19 22:33:32 -1608.577370 0.0001 Optimization terminated successfully. Current function value: 1.435894 Iterations: 295 Function evaluations: 592 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.43589386633 Vacancy Formation Energy (unrelaxed): 2.30499096006 Unrelaxed Cell Volume: 5815.32974074 Relaxed Cell Volume: 5853.61194555 Relaxation Volume: -38.2822048095 Relaxed Cell Vector: [16.100659729471534, -8.050329086588956, 13.943581930312682, -6.649960341955722e-05, 1.0403904325759161e-05, 26.07388567216641] Unrelaxed Cell Vector: [15.9415385842, -7.9707692921, 13.805777389327012, 0.0, 0.0, 26.42306810335] Relaxed Cell: [[ 1.61006597e+01 0.00000000e+00 0.00000000e+00] [-8.05032909e+00 1.39435819e+01 0.00000000e+00] [-6.64996034e-05 1.04039043e-05 2.60738857e+01]] Unrelaxed Cell: [[15.94153858 0. 0. ] [-7.97076929 13.80577739 0. ] [ 0. 0. 26.4230681 ]] Supercell Size: 6 Unrelaxed Cell: [[19.1298463 0. 0. ] [-9.56492315 16.56693287 0. ] [ 0. 0. 31.70768172]] Unrelaxed Cell Vector: [19.129846301039997, -9.564923150519999, 16.566932867192413, 0.0, 0.0, 31.70768172402] Unrelaxed Cell Energy: -2793.2760239 Energy of Unrelaxed Cell With Vacancy: -2793.2760239 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:47 -2784.505116 0.1688 FIRE: 1 22:33:47 -2784.508916 0.1602 FIRE: 2 22:33:48 -2784.515754 0.1433 FIRE: 3 22:33:48 -2784.524282 0.1193 FIRE: 4 22:33:48 -2784.532870 0.0897 FIRE: 5 22:33:48 -2784.539988 0.0563 FIRE: 6 22:33:48 -2784.544580 0.0275 FIRE: 7 22:33:48 -2784.546411 0.0241 FIRE: 8 22:33:48 -2784.546041 0.0405 FIRE: 9 22:33:48 -2784.546160 0.0396 FIRE: 10 22:33:48 -2784.546386 0.0379 FIRE: 11 22:33:48 -2784.546703 0.0355 FIRE: 12 22:33:48 -2784.547084 0.0322 FIRE: 13 22:33:48 -2784.547498 0.0284 FIRE: 14 22:33:48 -2784.547914 0.0239 FIRE: 15 22:33:48 -2784.548298 0.0190 FIRE: 16 22:33:48 -2784.548653 0.0132 FIRE: 17 22:33:48 -2784.548926 0.0068 FIRE: 18 22:33:48 -2784.549063 0.0045 FIRE: 19 22:33:48 -2784.549045 0.0100 FIRE: 20 22:33:48 -2784.549049 0.0099 FIRE: 21 22:33:48 -2784.549056 0.0096 FIRE: 22 22:33:48 -2784.549067 0.0093 FIRE: 23 22:33:48 -2784.549081 0.0089 FIRE: 24 22:33:48 -2784.549097 0.0084 FIRE: 25 22:33:48 -2784.549114 0.0078 FIRE: 26 22:33:48 -2784.549133 0.0071 FIRE: 27 22:33:48 -2784.549153 0.0063 FIRE: 28 22:33:48 -2784.549175 0.0053 FIRE: 29 22:33:48 -2784.549197 0.0042 FIRE: 30 22:33:48 -2784.549216 0.0030 FIRE: 31 22:33:48 -2784.549232 0.0019 FIRE: 32 22:33:48 -2784.549243 0.0018 FIRE: 33 22:33:48 -2784.549249 0.0022 FIRE: 34 22:33:48 -2784.549255 0.0030 FIRE: 35 22:33:48 -2784.549261 0.0035 FIRE: 36 22:33:48 -2784.549273 0.0036 FIRE: 37 22:33:48 -2784.549287 0.0031 FIRE: 38 22:33:48 -2784.549300 0.0023 FIRE: 39 22:33:48 -2784.549305 0.0014 FIRE: 40 22:33:48 -2784.549305 0.0014 FIRE: 41 22:33:49 -2784.549305 0.0013 FIRE: 42 22:33:49 -2784.549306 0.0012 FIRE: 43 22:33:49 -2784.549307 0.0010 FIRE: 44 22:33:49 -2784.549308 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.828009 Iterations: 214 Function evaluations: 444 Current VFE: 0.828008530018 Energy of Supercell: -2793.2760239 Unrelaxed Cell Volume: 10048.889792 Current Relaxed Cell Volume: 10115.740086 Current Relaxation Volume: -66.8502939803 Current Cell: [[ 1.93209126e+01 0.00000000e+00 0.00000000e+00] [-9.66045660e+00 1.67324010e+01 0.00000000e+00] [-5.34328996e-05 8.32366109e-05 3.12904466e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:05 -2785.982099 0.0389 FIRE: 1 22:34:05 -2785.982231 0.0372 FIRE: 2 22:34:05 -2785.982473 0.0339 FIRE: 3 22:34:05 -2785.982788 0.0292 FIRE: 4 22:34:05 -2785.983126 0.0234 FIRE: 5 22:34:05 -2785.983442 0.0168 FIRE: 6 22:34:05 -2785.983699 0.0103 FIRE: 7 22:34:05 -2785.983879 0.0092 FIRE: 8 22:34:05 -2785.983992 0.0092 FIRE: 9 22:34:05 -2785.984039 0.0118 FIRE: 10 22:34:05 -2785.984044 0.0117 FIRE: 11 22:34:05 -2785.984054 0.0113 FIRE: 12 22:34:05 -2785.984068 0.0108 FIRE: 13 22:34:05 -2785.984085 0.0102 FIRE: 14 22:34:05 -2785.984104 0.0094 FIRE: 15 22:34:05 -2785.984123 0.0085 FIRE: 16 22:34:05 -2785.984142 0.0074 FIRE: 17 22:34:05 -2785.984160 0.0062 FIRE: 18 22:34:05 -2785.984176 0.0047 FIRE: 19 22:34:05 -2785.984188 0.0029 FIRE: 20 22:34:05 -2785.984196 0.0026 FIRE: 21 22:34:05 -2785.984199 0.0038 FIRE: 22 22:34:05 -2785.984202 0.0044 FIRE: 23 22:34:05 -2785.984202 0.0044 FIRE: 24 22:34:05 -2785.984204 0.0042 FIRE: 25 22:34:05 -2785.984206 0.0040 FIRE: 26 22:34:05 -2785.984208 0.0038 FIRE: 27 22:34:05 -2785.984210 0.0035 FIRE: 28 22:34:05 -2785.984213 0.0031 FIRE: 29 22:34:05 -2785.984216 0.0027 FIRE: 30 22:34:05 -2785.984219 0.0022 FIRE: 31 22:34:05 -2785.984221 0.0016 FIRE: 32 22:34:05 -2785.984224 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.825880 Iterations: 172 Function evaluations: 378 Current VFE: 0.825880444711 Energy of Supercell: -2793.2760239 Unrelaxed Cell Volume: 10048.889792 Current Relaxed Cell Volume: 10115.8218095 Current Relaxation Volume: -66.9320174835 Current Cell: [[ 1.93211887e+01 0.00000000e+00 0.00000000e+00] [-9.66059444e+00 1.67326384e+01 0.00000000e+00] [-5.47135338e-05 8.32889791e-05 3.12898082e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:20 -2785.984227 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.825880 Iterations: 266 Function evaluations: 519 Step Time Energy fmax FIRE: 0 22:34:39 -2785.984227 0.0010 FIRE: 1 22:34:39 -2785.984227 0.0010 FIRE: 2 22:34:39 -2785.984228 0.0009 FIRE: 3 22:34:39 -2785.984228 0.0008 FIRE: 4 22:34:39 -2785.984229 0.0007 FIRE: 5 22:34:39 -2785.984230 0.0006 FIRE: 6 22:34:39 -2785.984231 0.0005 FIRE: 7 22:34:39 -2785.984232 0.0006 FIRE: 8 22:34:39 -2785.984233 0.0006 FIRE: 9 22:34:40 -2785.984235 0.0007 FIRE: 10 22:34:40 -2785.984236 0.0006 FIRE: 11 22:34:40 -2785.984237 0.0005 FIRE: 12 22:34:40 -2785.984237 0.0002 FIRE: 13 22:34:40 -2785.984237 0.0001 FIRE: 14 22:34:40 -2785.984237 0.0001 FIRE: 15 22:34:40 -2785.984237 0.0001 FIRE: 16 22:34:40 -2785.984237 0.0001 FIRE: 17 22:34:40 -2785.984237 0.0001 FIRE: 18 22:34:40 -2785.984237 0.0001 FIRE: 19 22:34:40 -2785.984237 0.0001 Optimization terminated successfully. Current function value: 0.825870 Iterations: 276 Function evaluations: 585 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.825869985116 Vacancy Formation Energy (unrelaxed): 2.30499096006 Unrelaxed Cell Volume: 10048.889792 Relaxed Cell Volume: 10115.8218095 Relaxation Volume: -66.9320174835 Relaxed Cell Vector: [19.321200258641305, -9.660599173432212, 16.73265050537212, -7.709348748643733e-05, 4.00870381894539e-05, 31.289764051381297] Unrelaxed Cell Vector: [19.129846301039997, -9.564923150519999, 16.566932867192413, 0.0, 0.0, 31.70768172402] Relaxed Cell: [[ 1.93212003e+01 0.00000000e+00 0.00000000e+00] [-9.66059917e+00 1.67326505e+01 0.00000000e+00] [-7.70934875e-05 4.00870382e-05 3.12897641e+01]] Unrelaxed Cell: [[19.1298463 0. 0. ] [-9.56492315 16.56693287 0. ] [ 0. 0. 31.70768172]] Supercell Size: 7 Unrelaxed Cell: [[ 22.31815402 0. 0. ] [-11.15907701 19.32808835 0. ] [ 0. 0. 36.99229534]] Unrelaxed Cell Vector: [22.318154017879998, -11.159077008939999, 19.328088345057818, 0.0, 0.0, 36.99229534469] Unrelaxed Cell Energy: -4435.61887129 Energy of Unrelaxed Cell With Vacancy: -4435.61887129 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:01 -4426.847964 0.1688 FIRE: 1 22:35:01 -4426.851763 0.1602 FIRE: 2 22:35:01 -4426.858602 0.1433 FIRE: 3 22:35:01 -4426.867130 0.1193 FIRE: 4 22:35:01 -4426.875718 0.0897 FIRE: 5 22:35:01 -4426.882836 0.0563 FIRE: 6 22:35:01 -4426.887431 0.0275 FIRE: 7 22:35:01 -4426.889272 0.0242 FIRE: 8 22:35:01 -4426.888936 0.0405 FIRE: 9 22:35:01 -4426.889058 0.0396 FIRE: 10 22:35:01 -4426.889291 0.0379 FIRE: 11 22:35:01 -4426.889618 0.0354 FIRE: 12 22:35:01 -4426.890012 0.0322 FIRE: 13 22:35:01 -4426.890444 0.0283 FIRE: 14 22:35:01 -4426.890879 0.0239 FIRE: 15 22:35:01 -4426.891286 0.0189 FIRE: 16 22:35:01 -4426.891670 0.0131 FIRE: 17 22:35:01 -4426.891978 0.0076 FIRE: 18 22:35:01 -4426.892159 0.0058 FIRE: 19 22:35:01 -4426.892186 0.0101 FIRE: 20 22:35:01 -4426.892190 0.0100 FIRE: 21 22:35:01 -4426.892198 0.0098 FIRE: 22 22:35:01 -4426.892210 0.0095 FIRE: 23 22:35:01 -4426.892225 0.0091 FIRE: 24 22:35:02 -4426.892243 0.0086 FIRE: 25 22:35:02 -4426.892262 0.0081 FIRE: 26 22:35:02 -4426.892283 0.0074 FIRE: 27 22:35:02 -4426.892306 0.0066 FIRE: 28 22:35:02 -4426.892332 0.0057 FIRE: 29 22:35:02 -4426.892358 0.0047 FIRE: 30 22:35:02 -4426.892384 0.0036 FIRE: 31 22:35:02 -4426.892407 0.0029 FIRE: 32 22:35:02 -4426.892427 0.0029 FIRE: 33 22:35:02 -4426.892444 0.0028 FIRE: 34 22:35:02 -4426.892460 0.0029 FIRE: 35 22:35:02 -4426.892477 0.0031 FIRE: 36 22:35:02 -4426.892497 0.0030 FIRE: 37 22:35:02 -4426.892516 0.0025 FIRE: 38 22:35:02 -4426.892529 0.0017 FIRE: 39 22:35:02 -4426.892529 0.0014 FIRE: 40 22:35:02 -4426.892529 0.0013 FIRE: 41 22:35:02 -4426.892530 0.0012 FIRE: 42 22:35:02 -4426.892532 0.0011 FIRE: 43 22:35:02 -4426.892533 0.0011 FIRE: 44 22:35:02 -4426.892535 0.0010 FIRE: 45 22:35:02 -4426.892537 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.022818 Iterations: 205 Function evaluations: 430 Current VFE: -0.0228177338731 Energy of Supercell: -4435.61887129 Unrelaxed Cell Volume: 15957.2648086 Current Relaxed Cell Volume: 16064.0989276 Current Relaxation Volume: -106.834119056 Current Cell: [[ 2.25414319e+01 0.00000000e+00 0.00000000e+00] [-1.12707178e+01 1.95214533e+01 0.00000000e+00] [-5.20356156e-05 8.19067758e-05 3.65058717e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:23 -4429.175772 0.0388 FIRE: 1 22:35:23 -4429.175904 0.0372 FIRE: 2 22:35:23 -4429.176147 0.0339 FIRE: 3 22:35:23 -4429.176463 0.0292 FIRE: 4 22:35:23 -4429.176803 0.0234 FIRE: 5 22:35:23 -4429.177122 0.0169 FIRE: 6 22:35:23 -4429.177383 0.0101 FIRE: 7 22:35:23 -4429.177568 0.0092 FIRE: 8 22:35:23 -4429.177689 0.0092 FIRE: 9 22:35:23 -4429.177745 0.0118 FIRE: 10 22:35:23 -4429.177752 0.0128 FIRE: 11 22:35:23 -4429.177759 0.0125 FIRE: 12 22:35:23 -4429.177772 0.0121 FIRE: 13 22:35:23 -4429.177792 0.0113 FIRE: 14 22:35:23 -4429.177814 0.0104 FIRE: 15 22:35:23 -4429.177839 0.0093 FIRE: 16 22:35:23 -4429.177864 0.0080 FIRE: 17 22:35:23 -4429.177888 0.0065 FIRE: 18 22:35:23 -4429.177909 0.0048 FIRE: 19 22:35:23 -4429.177926 0.0028 FIRE: 20 22:35:23 -4429.177937 0.0019 FIRE: 21 22:35:23 -4429.177939 0.0028 FIRE: 22 22:35:24 -4429.177939 0.0028 FIRE: 23 22:35:24 -4429.177940 0.0027 FIRE: 24 22:35:24 -4429.177941 0.0026 FIRE: 25 22:35:24 -4429.177942 0.0024 FIRE: 26 22:35:24 -4429.177943 0.0023 FIRE: 27 22:35:24 -4429.177945 0.0021 FIRE: 28 22:35:24 -4429.177946 0.0019 FIRE: 29 22:35:24 -4429.177948 0.0016 FIRE: 30 22:35:24 -4429.177950 0.0013 FIRE: 31 22:35:24 -4429.177952 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.024999 Iterations: 188 Function evaluations: 406 Current VFE: -0.0249989648373 Energy of Supercell: -4435.61887129 Unrelaxed Cell Volume: 15957.2648086 Current Relaxed Cell Volume: 16064.1906469 Current Relaxation Volume: -106.925838291 Current Cell: [[ 2.25416413e+01 0.00000000e+00 0.00000000e+00] [-1.12708222e+01 1.95216355e+01 0.00000000e+00] [-5.34525481e-05 8.12614661e-05 3.65054004e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:43 -4429.177954 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.024999 Iterations: 262 Function evaluations: 508 Step Time Energy fmax FIRE: 0 22:36:02 -4429.177954 0.0010 FIRE: 1 22:36:02 -4429.177954 0.0009 FIRE: 2 22:36:02 -4429.177955 0.0008 FIRE: 3 22:36:02 -4429.177955 0.0007 FIRE: 4 22:36:02 -4429.177957 0.0007 FIRE: 5 22:36:02 -4429.177958 0.0006 FIRE: 6 22:36:02 -4429.177959 0.0005 FIRE: 7 22:36:02 -4429.177961 0.0006 FIRE: 8 22:36:02 -4429.177962 0.0007 FIRE: 9 22:36:02 -4429.177964 0.0007 FIRE: 10 22:36:02 -4429.177966 0.0007 FIRE: 11 22:36:02 -4429.177967 0.0005 FIRE: 12 22:36:02 -4429.177968 0.0003 FIRE: 13 22:36:02 -4429.177969 0.0001 FIRE: 14 22:36:03 -4429.177969 0.0003 FIRE: 15 22:36:03 -4429.177969 0.0003 FIRE: 16 22:36:03 -4429.177969 0.0003 FIRE: 17 22:36:03 -4429.177969 0.0002 FIRE: 18 22:36:03 -4429.177969 0.0002 FIRE: 19 22:36:03 -4429.177969 0.0002 Optimization terminated successfully. Current function value: -0.025015 Iterations: 225 Function evaluations: 498 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.0250146666294 Vacancy Formation Energy (unrelaxed): 2.30499096006 Unrelaxed Cell Volume: 15957.2648086 Relaxed Cell Volume: 16064.1906469 Relaxation Volume: -106.925838291 Relaxed Cell Vector: [22.541650274822704, -11.270826080045065, 19.521642574607554, -5.427574804193124e-05, 7.960357801818624e-05, 36.50536817052653] Unrelaxed Cell Vector: [22.318154017879998, -11.159077008939999, 19.328088345057818, 0.0, 0.0, 36.99229534469] Relaxed Cell: [[ 2.25416503e+01 0.00000000e+00 0.00000000e+00] [-1.12708261e+01 1.95216426e+01 0.00000000e+00] [-5.42757480e-05 7.96035780e-05 3.65053682e+01]] Unrelaxed Cell: [[ 22.31815402 0. 0. ] [-11.15907701 19.32808835 0. ] [ 0. 0. 36.99229534]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.30499096005542, 2.304990960063151, 2.304990960055875] Formation Energy By Size: [1.4358938663267509, 0.8258699851162419, -0.025014666629431304] Relaxation Volume By Size: [-38.28220480953769, -66.932017483452, -106.92583829096293] [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: [2.30499096 2.30499096] Fitting Results: (array([ 2.30499096e+00, -2.29366698e-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: [1.43589387 0.82586999] Fitting Results: (array([-1.20749067e-02, 1.80996097e+02]), 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: [-38.28220481 -66.93201748] Fitting Results: (array([-106.28615577, 8500.49387028]), 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: [2.30499096 2.30499096] Fitting Results: (array([2.30499096e+00, 4.24448895e-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: [ 0.82586999 -0.02501467] Fitting Results: (array([ -1.47218856, 496.38064629]), 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: [ -66.93201748 -106.92583829] Fitting Results: (array([ -174.94682486, 23331.1983936 ]), 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: [2.30499096 2.30499096 2.30499096] Fitting Results: (array([ 2.30499096e+00, -3.95914778e-10]), array([3.5539465e-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: [ 1.43589387 0.82586999 -0.02501467] Fitting Results: (array([ -0.66664031, 272.54087522]), array([0.08269087]), 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: [ -38.28220481 -66.93201748 -106.92583829] Fitting Results: (array([ -137.066567 , 12805.31337882]), array([182.85224936]), 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: [2.30499096 2.30499096 2.30499096] Fitting Results: (array([ 2.30499096e+00, 3.93114672e-08, -1.69273120e-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: [ 1.43589387 0.82586999 -0.02501467] Fitting Results: (array([-3.00295288e+00, 2.18787522e+03, -8.16509686e+03]), 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: [ -38.28220481 -66.93201748 -106.92583829] Fitting Results: (array([-2.46929784e+02, 1.02872369e+05, -3.83957106e+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: [2.30499096 2.30499096 2.30499096] Fitting Results: (array([ 2.30499096e+00, 2.02411378e-08, -3.96819594e-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: [ 1.43589387 0.82586999 -0.02501467] Fitting Results: (array([-2.58291600e+00, 1.26799445e+03, -1.91410805e+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: [ -38.28220481 -66.93201748 -106.92583829] Fitting Results: (array([-2.27177888e+02, 5.96157165e+04, -9.00093900e+05]), 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: [2.30499096 2.30499096 2.30499096] Fitting Results: (array([ 2.30499096e+00, 1.39469642e-08, -1.28592225e-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: [ 1.43589387 0.82586999 -0.02501467] Fitting Results: (array([-2.30940970e+00, 9.64387260e+02, -6.20280393e+04]), 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: [ -38.28220481 -66.93201748 -106.92583829] Fitting Results: (array([-2.14316475e+02, 4.53388326e+04, -2.91681861e+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([2.30499096007377, 2.3049909600435003]) list([2.304990960060201]) list([2.3049909600117653]) list([2.304990960020473]) list([2.304990960026144])] Formation Energy Fits By Size: [list([-0.012074906656434861, -1.4721885625118356]) list([-0.6666403131177417]) list([-3.002952879134431]) list([-2.582916001472777]) list([-2.309409695456442])] Relaxation Volume Fits By Size: [list([-106.28615577179585, -174.94682486121775]) list([-137.06656700224428]) list([-246.92978439045027]) list([-227.1778884015143]) list([-214.3164745684549])] [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" 2.3049909600435003 "source-unit" "eV" "source-std-uncert-value" 1.570179210833454e-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" 3.18830771684 "source-unit" "angstrom" } "host-b" { "source-value" 3.18830771684 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461362067 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.465916721993725 "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" 3.18830771684 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.18830771684 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.28461362067 "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" [ "Zr" ] } } { "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" -1.4721885625118356 "source-unit" "eV" "source-std-uncert-value" 1.530764316703126 } "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" 3.18830771684 "source-unit" "angstrom" } "host-b" { "source-value" 3.18830771684 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461362067 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.465916721993725 "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" 3.18830771684 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.18830771684 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.28461362067 "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" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -174.94682486121775 "source-unit" "angstrom^3" "source-std-uncert-value" 71.98295955521127 } "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" 3.18830771684 "source-unit" "angstrom" } "host-b" { "source-value" 3.18830771684 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461362067 "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" [ "Zr" ] } } ]