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: Zn hcp IMD_EAM_Schopf_MgZn__MO_710767216198_002 [2.76728834622, 4.7767191669799995] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.83644173 0. 0. ] [-6.91822087 11.98271004 0. ] [ 0. 0. 23.88359583]] Unrelaxed Cell Vector: [13.836441731099999, -6.9182208655499995, 11.982710037115734, 0.0, 0.0, 23.8835958349] Unrelaxed Cell Energy: -276.020242281 Energy of Unrelaxed Cell With Vacancy: -276.020242281 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:13 -274.711804 0.1435 FIRE: 1 22:32:13 -274.714828 0.1413 FIRE: 2 22:32:13 -274.720698 0.1368 FIRE: 3 22:32:13 -274.729072 0.1302 FIRE: 4 22:32:13 -274.739466 0.1216 FIRE: 5 22:32:13 -274.751286 0.1112 FIRE: 6 22:32:13 -274.763868 0.0991 FIRE: 7 22:32:13 -274.776511 0.0856 FIRE: 8 22:32:13 -274.789716 0.0695 FIRE: 9 22:32:13 -274.802314 0.0519 FIRE: 10 22:32:13 -274.812662 0.0431 FIRE: 11 22:32:13 -274.819004 0.0399 FIRE: 12 22:32:13 -274.820211 0.0410 FIRE: 13 22:32:13 -274.820485 0.0400 FIRE: 14 22:32:13 -274.821010 0.0379 FIRE: 15 22:32:13 -274.821745 0.0349 FIRE: 16 22:32:13 -274.822634 0.0312 FIRE: 17 22:32:13 -274.823609 0.0267 FIRE: 18 22:32:13 -274.824603 0.0218 FIRE: 19 22:32:13 -274.825551 0.0172 FIRE: 20 22:32:13 -274.826481 0.0123 FIRE: 21 22:32:13 -274.827312 0.0119 FIRE: 22 22:32:13 -274.827972 0.0125 FIRE: 23 22:32:13 -274.828438 0.0149 FIRE: 24 22:32:13 -274.828768 0.0164 FIRE: 25 22:32:14 -274.829081 0.0178 FIRE: 26 22:32:14 -274.829499 0.0184 FIRE: 27 22:32:14 -274.830080 0.0170 FIRE: 28 22:32:14 -274.830762 0.0139 FIRE: 29 22:32:14 -274.831366 0.0093 FIRE: 30 22:32:14 -274.831687 0.0098 FIRE: 31 22:32:14 -274.831679 0.0093 FIRE: 32 22:32:14 -274.831728 0.0088 FIRE: 33 22:32:14 -274.831815 0.0078 FIRE: 34 22:32:14 -274.831924 0.0064 FIRE: 35 22:32:14 -274.832035 0.0057 FIRE: 36 22:32:14 -274.832127 0.0051 FIRE: 37 22:32:14 -274.832188 0.0045 FIRE: 38 22:32:14 -274.832217 0.0037 FIRE: 39 22:32:14 -274.832225 0.0039 FIRE: 40 22:32:14 -274.832227 0.0039 FIRE: 41 22:32:14 -274.832232 0.0037 FIRE: 42 22:32:14 -274.832238 0.0035 FIRE: 43 22:32:14 -274.832245 0.0033 FIRE: 44 22:32:14 -274.832254 0.0029 FIRE: 45 22:32:14 -274.832263 0.0026 FIRE: 46 22:32:14 -274.832272 0.0024 FIRE: 47 22:32:14 -274.832282 0.0023 FIRE: 48 22:32:14 -274.832291 0.0022 FIRE: 49 22:32:14 -274.832300 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: -2.434225 Iterations: 272 Function evaluations: 526 Current VFE: -2.43422479758 Energy of Supercell: -276.020242281 Unrelaxed Cell Volume: 3959.8540752 Current Relaxed Cell Volume: 3947.77485315 Current Relaxation Volume: 12.0792220462 Current Cell: [[ 1.45347300e+01 0.00000000e+00 0.00000000e+00] [-7.26736484e+00 1.25874453e+01 0.00000000e+00] [ 2.80810240e-04 -3.28608722e-04 2.15778322e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:28 -277.350386 0.2075 FIRE: 1 22:32:28 -277.356266 0.1975 FIRE: 2 22:32:28 -277.366923 0.1781 FIRE: 3 22:32:28 -277.380418 0.1507 FIRE: 4 22:32:28 -277.394426 0.1174 FIRE: 5 22:32:28 -277.406777 0.0807 FIRE: 6 22:32:28 -277.415948 0.0693 FIRE: 7 22:32:28 -277.421447 0.0752 FIRE: 8 22:32:28 -277.424095 0.0745 FIRE: 9 22:32:28 -277.424885 0.0638 FIRE: 10 22:32:28 -277.425170 0.0627 FIRE: 11 22:32:28 -277.425722 0.0604 FIRE: 12 22:32:28 -277.426509 0.0572 FIRE: 13 22:32:28 -277.427484 0.0530 FIRE: 14 22:32:28 -277.428589 0.0480 FIRE: 15 22:32:28 -277.429763 0.0423 FIRE: 16 22:32:28 -277.430942 0.0362 FIRE: 17 22:32:28 -277.432180 0.0292 FIRE: 18 22:32:28 -277.433389 0.0234 FIRE: 19 22:32:28 -277.434465 0.0195 FIRE: 20 22:32:28 -277.435315 0.0193 FIRE: 21 22:32:28 -277.435922 0.0260 FIRE: 22 22:32:28 -277.436384 0.0318 FIRE: 23 22:32:28 -277.436882 0.0347 FIRE: 24 22:32:28 -277.437593 0.0337 FIRE: 25 22:32:28 -277.438569 0.0293 FIRE: 26 22:32:28 -277.439635 0.0203 FIRE: 27 22:32:28 -277.440378 0.0134 FIRE: 28 22:32:28 -277.440432 0.0172 FIRE: 29 22:32:28 -277.440471 0.0163 FIRE: 30 22:32:28 -277.440544 0.0144 FIRE: 31 22:32:28 -277.440639 0.0120 FIRE: 32 22:32:28 -277.440745 0.0100 FIRE: 33 22:32:28 -277.440849 0.0078 FIRE: 34 22:32:28 -277.440940 0.0057 FIRE: 35 22:32:28 -277.441010 0.0042 FIRE: 36 22:32:28 -277.441064 0.0058 FIRE: 37 22:32:28 -277.441101 0.0083 FIRE: 38 22:32:28 -277.441127 0.0095 FIRE: 39 22:32:28 -277.441149 0.0088 FIRE: 40 22:32:28 -277.441164 0.0063 FIRE: 41 22:32:28 -277.441167 0.0061 FIRE: 42 22:32:28 -277.441171 0.0057 FIRE: 43 22:32:28 -277.441178 0.0051 FIRE: 44 22:32:28 -277.441186 0.0044 FIRE: 45 22:32:28 -277.441194 0.0035 FIRE: 46 22:32:28 -277.441201 0.0025 FIRE: 47 22:32:28 -277.441208 0.0015 FIRE: 48 22:32:28 -277.441214 0.0011 FIRE: 49 22:32:28 -277.441218 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.525318 Iterations: 190 Function evaluations: 410 Current VFE: -2.5253178139 Energy of Supercell: -276.020242281 Unrelaxed Cell Volume: 3959.8540752 Current Relaxed Cell Volume: 3946.59047372 Current Relaxation Volume: 13.2636014748 Current Cell: [[ 1.45348214e+01 0.00000000e+00 0.00000000e+00] [-7.26741037e+00 1.25875247e+01 0.00000000e+00] [ 2.86297214e-04 -3.27720978e-04 2.15710869e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:39 -277.441479 0.0011 FIRE: 1 22:32:39 -277.441480 0.0011 FIRE: 2 22:32:39 -277.441480 0.0011 FIRE: 3 22:32:39 -277.441482 0.0010 FIRE: 4 22:32:39 -277.441483 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.525322 Iterations: 275 Function evaluations: 529 Current VFE: -2.52532188315 Energy of Supercell: -276.020242281 Unrelaxed Cell Volume: 3959.8540752 Current Relaxed Cell Volume: 3946.58634972 Current Relaxation Volume: 13.2677254832 Current Cell: [[ 1.45348112e+01 0.00000000e+00 0.00000000e+00] [-7.26740499e+00 1.25875159e+01 0.00000000e+00] [ 2.69715327e-06 -2.54711417e-06 2.15710944e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:55 -277.441483 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.525322 Iterations: 154 Function evaluations: 342 Step Time Energy fmax FIRE: 0 22:33:06 -277.441483 0.0010 FIRE: 1 22:33:06 -277.441484 0.0010 FIRE: 2 22:33:06 -277.441484 0.0010 FIRE: 3 22:33:06 -277.441485 0.0009 FIRE: 4 22:33:06 -277.441486 0.0009 FIRE: 5 22:33:06 -277.441487 0.0009 FIRE: 6 22:33:06 -277.441489 0.0008 FIRE: 7 22:33:06 -277.441490 0.0008 FIRE: 8 22:33:06 -277.441492 0.0007 FIRE: 9 22:33:06 -277.441493 0.0006 FIRE: 10 22:33:06 -277.441495 0.0005 FIRE: 11 22:33:06 -277.441497 0.0004 FIRE: 12 22:33:06 -277.441498 0.0003 FIRE: 13 22:33:06 -277.441499 0.0002 FIRE: 14 22:33:06 -277.441500 0.0003 FIRE: 15 22:33:06 -277.441501 0.0003 FIRE: 16 22:33:06 -277.441502 0.0003 FIRE: 17 22:33:06 -277.441502 0.0004 FIRE: 18 22:33:06 -277.441502 0.0004 FIRE: 19 22:33:06 -277.441502 0.0003 Optimization terminated successfully. Current function value: -2.525341 Iterations: 227 Function evaluations: 499 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -2.5253405516 Vacancy Formation Energy (unrelaxed): 0.204357254949 Unrelaxed Cell Volume: 3959.8540752 Relaxed Cell Volume: 3946.58634972 Relaxation Volume: 13.2677254832 Relaxed Cell Vector: [14.534704367863942, -7.267352375557163, 12.587423164649216, 2.6842183829248647e-06, -2.61299024065428e-06, 21.571197441281978] Unrelaxed Cell Vector: [13.836441731099999, -6.9182208655499995, 11.982710037115734, 0.0, 0.0, 23.8835958349] Relaxed Cell: [[ 1.45347044e+01 0.00000000e+00 0.00000000e+00] [-7.26735238e+00 1.25874232e+01 0.00000000e+00] [ 2.68421838e-06 -2.61299024e-06 2.15711974e+01]] Unrelaxed Cell: [[13.83644173 0. 0. ] [-6.91822087 11.98271004 0. ] [ 0. 0. 23.88359583]] Supercell Size: 6 Unrelaxed Cell: [[16.60373008 0. 0. ] [-8.30186504 14.37925204 0. ] [ 0. 0. 28.660315 ]] Unrelaxed Cell Vector: [16.60373007732, -8.30186503866, 14.37925204453888, 0.0, 0.0, 28.660315001879997] Unrelaxed Cell Energy: -476.962978662 Energy of Unrelaxed Cell With Vacancy: -476.962978662 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:21 -475.654540 0.1435 FIRE: 1 22:33:21 -475.657567 0.1413 FIRE: 2 22:33:21 -475.663442 0.1368 FIRE: 3 22:33:21 -475.671819 0.1302 FIRE: 4 22:33:21 -475.682213 0.1216 FIRE: 5 22:33:21 -475.694024 0.1111 FIRE: 6 22:33:21 -475.706589 0.0991 FIRE: 7 22:33:21 -475.719209 0.0856 FIRE: 8 22:33:21 -475.732389 0.0694 FIRE: 9 22:33:21 -475.744986 0.0520 FIRE: 10 22:33:21 -475.755419 0.0434 FIRE: 11 22:33:21 -475.762055 0.0406 FIRE: 12 22:33:21 -475.763890 0.0421 FIRE: 13 22:33:21 -475.764183 0.0410 FIRE: 14 22:33:21 -475.764746 0.0389 FIRE: 15 22:33:21 -475.765533 0.0358 FIRE: 16 22:33:21 -475.766484 0.0319 FIRE: 17 22:33:21 -475.767524 0.0273 FIRE: 18 22:33:21 -475.768580 0.0223 FIRE: 19 22:33:21 -475.769580 0.0170 FIRE: 20 22:33:21 -475.770548 0.0121 FIRE: 21 22:33:21 -475.771389 0.0100 FIRE: 22 22:33:21 -475.772016 0.0125 FIRE: 23 22:33:21 -475.772402 0.0148 FIRE: 24 22:33:21 -475.772617 0.0161 FIRE: 25 22:33:21 -475.772811 0.0190 FIRE: 26 22:33:21 -475.773137 0.0197 FIRE: 27 22:33:21 -475.773680 0.0179 FIRE: 28 22:33:21 -475.774381 0.0137 FIRE: 29 22:33:21 -475.775025 0.0083 FIRE: 30 22:33:21 -475.775356 0.0076 FIRE: 31 22:33:21 -475.775392 0.0074 FIRE: 32 22:33:21 -475.775459 0.0072 FIRE: 33 22:33:21 -475.775549 0.0069 FIRE: 34 22:33:22 -475.775653 0.0065 FIRE: 35 22:33:22 -475.775758 0.0060 FIRE: 36 22:33:22 -475.775856 0.0055 FIRE: 37 22:33:22 -475.775940 0.0049 FIRE: 38 22:33:22 -475.776017 0.0042 FIRE: 39 22:33:22 -475.776083 0.0034 FIRE: 40 22:33:22 -475.776142 0.0034 FIRE: 41 22:33:22 -475.776198 0.0030 FIRE: 42 22:33:22 -475.776250 0.0028 FIRE: 43 22:33:22 -475.776291 0.0023 FIRE: 44 22:33:22 -475.776315 0.0022 FIRE: 45 22:33:22 -475.776330 0.0030 FIRE: 46 22:33:22 -475.776336 0.0028 FIRE: 47 22:33:22 -475.776346 0.0025 FIRE: 48 22:33:22 -475.776361 0.0022 FIRE: 49 22:33:22 -475.776377 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.384968 Iterations: 235 Function evaluations: 475 Current VFE: -4.38496754942 Energy of Supercell: -476.962978662 Unrelaxed Cell Volume: 6842.62784195 Current Relaxed Cell Volume: 6829.01243325 Current Relaxation Volume: 13.6154086931 Current Cell: [[ 1.74552907e+01 0.00000000e+00 0.00000000e+00] [-8.72764579e+00 1.51167250e+01 0.00000000e+00] [-3.31693642e-04 1.83966255e-04 2.58805265e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:43 -480.243865 0.2025 FIRE: 1 22:33:43 -480.249484 0.1928 FIRE: 2 22:33:43 -480.259661 0.1739 FIRE: 3 22:33:43 -480.272526 0.1472 FIRE: 4 22:33:43 -480.285839 0.1146 FIRE: 5 22:33:43 -480.297502 0.0787 FIRE: 6 22:33:43 -480.306037 0.0657 FIRE: 7 22:33:43 -480.310970 0.0719 FIRE: 8 22:33:43 -480.313095 0.0715 FIRE: 9 22:33:43 -480.313452 0.0616 FIRE: 10 22:33:43 -480.313733 0.0605 FIRE: 11 22:33:43 -480.314279 0.0584 FIRE: 12 22:33:43 -480.315056 0.0552 FIRE: 13 22:33:43 -480.316020 0.0511 FIRE: 14 22:33:43 -480.317115 0.0462 FIRE: 15 22:33:43 -480.318280 0.0407 FIRE: 16 22:33:43 -480.319453 0.0347 FIRE: 17 22:33:43 -480.320692 0.0279 FIRE: 18 22:33:43 -480.321913 0.0229 FIRE: 19 22:33:44 -480.323017 0.0192 FIRE: 20 22:33:44 -480.323922 0.0189 FIRE: 21 22:33:44 -480.324612 0.0256 FIRE: 22 22:33:44 -480.325182 0.0315 FIRE: 23 22:33:44 -480.325810 0.0348 FIRE: 24 22:33:44 -480.326669 0.0341 FIRE: 25 22:33:44 -480.327811 0.0299 FIRE: 26 22:33:44 -480.329062 0.0211 FIRE: 27 22:33:44 -480.330016 0.0162 FIRE: 28 22:33:44 -480.330311 0.0199 FIRE: 29 22:33:44 -480.330351 0.0189 FIRE: 30 22:33:44 -480.330426 0.0170 FIRE: 31 22:33:44 -480.330526 0.0142 FIRE: 32 22:33:44 -480.330637 0.0108 FIRE: 33 22:33:44 -480.330745 0.0072 FIRE: 34 22:33:44 -480.330842 0.0062 FIRE: 35 22:33:44 -480.330920 0.0051 FIRE: 36 22:33:44 -480.330986 0.0047 FIRE: 37 22:33:44 -480.331044 0.0076 FIRE: 38 22:33:44 -480.331102 0.0092 FIRE: 39 22:33:44 -480.331166 0.0090 FIRE: 40 22:33:44 -480.331234 0.0067 FIRE: 41 22:33:44 -480.331286 0.0027 FIRE: 42 22:33:44 -480.331298 0.0033 FIRE: 43 22:33:44 -480.331300 0.0032 FIRE: 44 22:33:44 -480.331304 0.0030 FIRE: 45 22:33:44 -480.331311 0.0027 FIRE: 46 22:33:44 -480.331318 0.0023 FIRE: 47 22:33:44 -480.331326 0.0019 FIRE: 48 22:33:44 -480.331334 0.0016 FIRE: 49 22:33:44 -480.331343 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.472589 Iterations: 187 Function evaluations: 411 Current VFE: -4.47258936385 Energy of Supercell: -476.962978662 Unrelaxed Cell Volume: 6842.62784195 Current Relaxed Cell Volume: 6827.74428922 Current Relaxation Volume: 14.8835527293 Current Cell: [[ 1.74549477e+01 0.00000000e+00 0.00000000e+00] [-8.72747423e+00 1.51164278e+01 0.00000000e+00] [-3.34872701e-04 1.87904020e-04 2.58767376e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:03 -480.331487 0.0018 FIRE: 1 22:34:03 -480.331488 0.0018 FIRE: 2 22:34:03 -480.331490 0.0017 FIRE: 3 22:34:03 -480.331492 0.0016 FIRE: 4 22:34:03 -480.331495 0.0015 FIRE: 5 22:34:03 -480.331498 0.0013 FIRE: 6 22:34:03 -480.331502 0.0012 FIRE: 7 22:34:03 -480.331506 0.0012 FIRE: 8 22:34:03 -480.331510 0.0012 FIRE: 9 22:34:03 -480.331515 0.0012 FIRE: 10 22:34:03 -480.331519 0.0011 FIRE: 11 22:34:03 -480.331524 0.0008 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.472626 Iterations: 282 Function evaluations: 529 Current VFE: -4.47262622082 Energy of Supercell: -476.962978662 Unrelaxed Cell Volume: 6842.62784195 Current Relaxed Cell Volume: 6827.70980757 Current Relaxation Volume: 14.9180343781 Current Cell: [[ 1.74548898e+01 0.00000000e+00 0.00000000e+00] [-8.72744358e+00 1.51163776e+01 0.00000000e+00] [-5.15147937e-06 -5.64542453e-06 2.58767788e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:25 -480.331524 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.472626 Iterations: 177 Function evaluations: 371 Step Time Energy fmax FIRE: 0 22:34:37 -480.331524 0.0009 FIRE: 1 22:34:37 -480.331524 0.0008 FIRE: 2 22:34:37 -480.331524 0.0008 FIRE: 3 22:34:37 -480.331525 0.0007 FIRE: 4 22:34:38 -480.331525 0.0007 FIRE: 5 22:34:38 -480.331526 0.0006 FIRE: 6 22:34:38 -480.331527 0.0005 FIRE: 7 22:34:38 -480.331527 0.0005 FIRE: 8 22:34:38 -480.331528 0.0004 FIRE: 9 22:34:38 -480.331529 0.0004 FIRE: 10 22:34:38 -480.331531 0.0004 FIRE: 11 22:34:38 -480.331532 0.0004 FIRE: 12 22:34:38 -480.331533 0.0003 FIRE: 13 22:34:38 -480.331535 0.0002 FIRE: 14 22:34:38 -480.331536 0.0001 FIRE: 15 22:34:38 -480.331537 0.0001 FIRE: 16 22:34:38 -480.331537 0.0001 FIRE: 17 22:34:38 -480.331537 0.0001 FIRE: 18 22:34:38 -480.331537 0.0001 FIRE: 19 22:34:38 -480.331537 0.0000 Optimization terminated successfully. Current function value: -4.472640 Iterations: 222 Function evaluations: 496 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -4.47263965336 Vacancy Formation Energy (unrelaxed): 0.204357254949 Unrelaxed Cell Volume: 6842.62784195 Relaxed Cell Volume: 6827.70980757 Relaxation Volume: 14.9180343781 Relaxed Cell Vector: [17.454808515650598, -8.727403207495446, 15.116308138238495, -5.286597547449199e-06, -5.673910979502704e-06, 25.87688302310506] Unrelaxed Cell Vector: [16.60373007732, -8.30186503866, 14.37925204453888, 0.0, 0.0, 28.660315001879997] Relaxed Cell: [[ 1.74548085e+01 0.00000000e+00 0.00000000e+00] [-8.72740321e+00 1.51163081e+01 0.00000000e+00] [-5.28659755e-06 -5.67391098e-06 2.58768830e+01]] Unrelaxed Cell: [[16.60373008 0. 0. ] [-8.30186504 14.37925204 0. ] [ 0. 0. 28.660315 ]] Supercell Size: 7 Unrelaxed Cell: [[19.37101842 0. 0. ] [-9.68550921 16.77579405 0. ] [ 0. 0. 33.43703417]] Unrelaxed Cell Vector: [19.37101842354, -9.68550921177, 16.775794051962027, 0.0, 0.0, 33.437034168859995] Unrelaxed Cell Energy: -757.39954482 Energy of Unrelaxed Cell With Vacancy: -757.39954482 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:53 -756.091107 0.1435 FIRE: 1 22:34:53 -756.094133 0.1413 FIRE: 2 22:34:53 -756.100009 0.1368 FIRE: 3 22:34:53 -756.108388 0.1302 FIRE: 4 22:34:53 -756.118785 0.1216 FIRE: 5 22:34:53 -756.130601 0.1111 FIRE: 6 22:34:53 -756.143170 0.0990 FIRE: 7 22:34:53 -756.155790 0.0855 FIRE: 8 22:34:53 -756.168960 0.0694 FIRE: 9 22:34:53 -756.181529 0.0520 FIRE: 10 22:34:53 -756.191908 0.0433 FIRE: 11 22:34:53 -756.198482 0.0406 FIRE: 12 22:34:53 -756.200320 0.0422 FIRE: 13 22:34:54 -756.200625 0.0411 FIRE: 14 22:34:54 -756.201211 0.0390 FIRE: 15 22:34:54 -756.202032 0.0359 FIRE: 16 22:34:54 -756.203026 0.0320 FIRE: 17 22:34:54 -756.204121 0.0275 FIRE: 18 22:34:54 -756.205240 0.0224 FIRE: 19 22:34:54 -756.206311 0.0172 FIRE: 20 22:34:54 -756.207364 0.0121 FIRE: 21 22:34:54 -756.208301 0.0101 FIRE: 22 22:34:54 -756.209027 0.0127 FIRE: 23 22:34:54 -756.209498 0.0149 FIRE: 24 22:34:54 -756.209765 0.0162 FIRE: 25 22:34:54 -756.209963 0.0189 FIRE: 26 22:34:54 -756.210243 0.0196 FIRE: 27 22:34:54 -756.210701 0.0179 FIRE: 28 22:34:54 -756.211306 0.0137 FIRE: 29 22:34:54 -756.211875 0.0080 FIRE: 30 22:34:54 -756.212170 0.0078 FIRE: 31 22:34:54 -756.212210 0.0077 FIRE: 32 22:34:54 -756.212284 0.0075 FIRE: 33 22:34:54 -756.212386 0.0073 FIRE: 34 22:34:54 -756.212502 0.0069 FIRE: 35 22:34:54 -756.212624 0.0065 FIRE: 36 22:34:54 -756.212740 0.0060 FIRE: 37 22:34:54 -756.212844 0.0055 FIRE: 38 22:34:54 -756.212944 0.0048 FIRE: 39 22:34:54 -756.213038 0.0041 FIRE: 40 22:34:54 -756.213127 0.0035 FIRE: 41 22:34:54 -756.213214 0.0031 FIRE: 42 22:34:54 -756.213293 0.0031 FIRE: 43 22:34:54 -756.213354 0.0026 FIRE: 44 22:34:54 -756.213393 0.0025 FIRE: 45 22:34:54 -756.213424 0.0031 FIRE: 46 22:34:54 -756.213473 0.0036 FIRE: 47 22:34:55 -756.213543 0.0039 FIRE: 48 22:34:55 -756.213611 0.0033 FIRE: 49 22:34:55 -756.213659 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.092784 Iterations: 252 Function evaluations: 501 Current VFE: -7.09278442667 Energy of Supercell: -757.39954482 Unrelaxed Cell Volume: 10865.8395823 Current Relaxed Cell Volume: 10849.9184638 Current Relaxation Volume: 15.9211185784 Current Cell: [[ 2.03720926e+01 0.00000000e+00 0.00000000e+00] [-1.01860472e+01 1.76427494e+01 0.00000000e+00] [ 1.97172480e-04 -3.44265854e-04 3.01873208e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:15 -763.388248 0.2085 FIRE: 1 22:35:15 -763.394292 0.1983 FIRE: 2 22:35:15 -763.405246 0.1788 FIRE: 3 22:35:15 -763.419112 0.1512 FIRE: 4 22:35:15 -763.433496 0.1175 FIRE: 5 22:35:15 -763.446164 0.0804 FIRE: 6 22:35:15 -763.455544 0.0696 FIRE: 7 22:35:15 -763.461128 0.0755 FIRE: 8 22:35:15 -763.463771 0.0745 FIRE: 9 22:35:15 -763.464515 0.0634 FIRE: 10 22:35:15 -763.464814 0.0622 FIRE: 11 22:35:15 -763.465393 0.0600 FIRE: 12 22:35:15 -763.466220 0.0567 FIRE: 13 22:35:15 -763.467246 0.0525 FIRE: 14 22:35:15 -763.468413 0.0474 FIRE: 15 22:35:15 -763.469659 0.0418 FIRE: 16 22:35:15 -763.470918 0.0357 FIRE: 17 22:35:15 -763.472254 0.0286 FIRE: 18 22:35:15 -763.473585 0.0235 FIRE: 19 22:35:15 -763.474813 0.0198 FIRE: 20 22:35:15 -763.475856 0.0191 FIRE: 21 22:35:15 -763.476702 0.0261 FIRE: 22 22:35:15 -763.477450 0.0323 FIRE: 23 22:35:15 -763.478281 0.0357 FIRE: 24 22:35:15 -763.479373 0.0352 FIRE: 25 22:35:15 -763.480774 0.0307 FIRE: 26 22:35:15 -763.482288 0.0215 FIRE: 27 22:35:15 -763.483473 0.0178 FIRE: 28 22:35:15 -763.483957 0.0218 FIRE: 29 22:35:15 -763.484003 0.0208 FIRE: 30 22:35:15 -763.484090 0.0188 FIRE: 31 22:35:15 -763.484205 0.0159 FIRE: 32 22:35:15 -763.484334 0.0123 FIRE: 33 22:35:15 -763.484463 0.0082 FIRE: 34 22:35:15 -763.484581 0.0070 FIRE: 35 22:35:15 -763.484680 0.0059 FIRE: 36 22:35:15 -763.484771 0.0047 FIRE: 37 22:35:15 -763.484857 0.0072 FIRE: 38 22:35:15 -763.484950 0.0090 FIRE: 39 22:35:15 -763.485060 0.0090 FIRE: 40 22:35:15 -763.485186 0.0069 FIRE: 41 22:35:15 -763.485308 0.0029 FIRE: 42 22:35:15 -763.485395 0.0031 FIRE: 43 22:35:15 -763.485440 0.0079 FIRE: 44 22:35:15 -763.485481 0.0097 FIRE: 45 22:35:15 -763.485536 0.0075 FIRE: 46 22:35:15 -763.485565 0.0023 FIRE: 47 22:35:16 -763.485568 0.0022 FIRE: 48 22:35:16 -763.485575 0.0021 FIRE: 49 22:35:16 -763.485584 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.190223 Iterations: 188 Function evaluations: 404 Current VFE: -7.19022270711 Energy of Supercell: -757.39954482 Unrelaxed Cell Volume: 10865.8395823 Current Relaxed Cell Volume: 10848.5466964 Current Relaxation Volume: 17.292885943 Current Cell: [[ 2.03717081e+01 0.00000000e+00 0.00000000e+00] [-1.01858545e+01 1.76424158e+01 0.00000000e+00] [ 2.02605577e-04 -3.44380084e-04 3.01846445e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:30 -763.485687 0.0016 FIRE: 1 22:35:30 -763.485687 0.0016 FIRE: 2 22:35:30 -763.485689 0.0015 FIRE: 3 22:35:30 -763.485692 0.0014 FIRE: 4 22:35:30 -763.485695 0.0013 FIRE: 5 22:35:30 -763.485699 0.0012 FIRE: 6 22:35:30 -763.485703 0.0011 FIRE: 7 22:35:30 -763.485707 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.190243 Iterations: 258 Function evaluations: 504 Current VFE: -7.19024317908 Energy of Supercell: -757.39954482 Unrelaxed Cell Volume: 10865.8395823 Current Relaxed Cell Volume: 10848.5455086 Current Relaxation Volume: 17.2940737538 Current Cell: [[ 2.03717126e+01 0.00000000e+00 0.00000000e+00] [-1.01858567e+01 1.76424217e+01 0.00000000e+00] [ 3.99187251e-07 -8.69066335e-07 3.01846244e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:46 -763.485707 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.190243 Iterations: 161 Function evaluations: 359 Step Time Energy fmax FIRE: 0 22:35:57 -763.485707 0.0010 FIRE: 1 22:35:57 -763.485707 0.0010 FIRE: 2 22:35:57 -763.485708 0.0010 FIRE: 3 22:35:57 -763.485709 0.0009 FIRE: 4 22:35:57 -763.485711 0.0009 FIRE: 5 22:35:57 -763.485713 0.0008 FIRE: 6 22:35:57 -763.485714 0.0008 FIRE: 7 22:35:57 -763.485716 0.0007 FIRE: 8 22:35:57 -763.485719 0.0006 FIRE: 9 22:35:57 -763.485721 0.0005 FIRE: 10 22:35:57 -763.485723 0.0003 FIRE: 11 22:35:57 -763.485725 0.0002 FIRE: 12 22:35:57 -763.485727 0.0002 FIRE: 13 22:35:57 -763.485727 0.0002 FIRE: 14 22:35:57 -763.485727 0.0003 FIRE: 15 22:35:57 -763.485727 0.0003 FIRE: 16 22:35:57 -763.485727 0.0003 FIRE: 17 22:35:57 -763.485727 0.0003 FIRE: 18 22:35:57 -763.485727 0.0003 FIRE: 19 22:35:57 -763.485727 0.0002 Optimization terminated successfully. Current function value: -7.190264 Iterations: 230 Function evaluations: 508 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -7.19026375977 Vacancy Formation Energy (unrelaxed): 0.204357254953 Unrelaxed Cell Volume: 10865.8395823 Relaxed Cell Volume: 10848.5455086 Relaxation Volume: 17.2940737538 Relaxed Cell Vector: [20.371725255242666, -10.185862624330474, 17.64243094743572, 4.094982840613479e-07, -8.975883467142707e-07, 30.184584281539973] Unrelaxed Cell Vector: [19.37101842354, -9.68550921177, 16.775794051962027, 0.0, 0.0, 33.437034168859995] Relaxed Cell: [[ 2.03717253e+01 0.00000000e+00 0.00000000e+00] [-1.01858626e+01 1.76424309e+01 0.00000000e+00] [ 4.09498284e-07 -8.97588347e-07 3.01845843e+01]] Unrelaxed Cell: [[19.37101842 0. 0. ] [-9.68550921 16.77579405 0. ] [ 0. 0. 33.43703417]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.20435725494922963, 0.20435725494917278, 0.2043572549525834] Formation Energy By Size: [-2.5253405516014595, -4.472639653360261, -7.190263759766935] Relaxation Volume By Size: [13.267725483182403, 14.918034378133598, 17.29407375381379] [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: [0.20435725 0.20435725] Fitting Results: (array([2.04357255e-01, 1.68638283e-11]), 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: [-2.52534055 -4.47263965] Fitting Results: (array([ -7.14750106, 577.77006316]), 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: [13.26772548 14.91803438] Fitting Results: (array([ 17.1849422 , -489.65208971]), 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: [0.20435725 0.20435725] Fitting Results: (array([ 2.04357255e-01, -1.98966144e-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: [-4.47263965 -7.19026376] Fitting Results: (array([ -11.8123646 , 1585.38058894]), 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: [14.91803438 17.29407375] Fitting Results: (array([ 21.33521159, -1386.11027768]), 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: [0.20435725 0.20435725 0.20435725] Fitting Results: (array([ 2.04357255e-01, -5.65552282e-10]), array([3.34702985e-24]), 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: [-2.52534055 -4.47263965 -7.19026376] Fitting Results: (array([ -9.23874806, 870.24311739]), array([0.84403826]), 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: [13.26772548 14.91803438 17.29407375] Fitting Results: (array([ 19.04549789, -749.86162258]), array([0.66809284]), 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: [0.20435725 0.20435725 0.20435725] Fitting Results: (array([ 2.04357255e-01, -1.27511154e-08, 5.19472246e-08]), 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: [-2.52534055 -4.47263965 -7.19026376] Fitting Results: (array([-1.67029474e+01, 6.98947453e+03, -2.60863684e+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: [13.26772548 14.91803438 17.29407375] Fitting Results: (array([ 25.68630046, -6194.06348489, 23208.70806085]), 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: [0.20435725 0.20435725 0.20435725] Fitting Results: (array([ 2.04357255e-01, -6.89873503e-09, 1.21777613e-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: [-2.52534055 -4.47263965 -7.19026376] Fitting Results: (array([-1.53609869e+01, 4.05058123e+03, -6.11531358e+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: [13.26772548 14.91803438 17.29407375] Fitting Results: (array([ 2.44923755e+01, -3.57936774e+03, 5.44071622e+04]), 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: [0.20435725 0.20435725 0.20435725] Fitting Results: (array([ 2.04357255e-01, -4.96715340e-09, 3.94629058e-07]), 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: [-2.52534055 -4.47263965 -7.19026376] Fitting Results: (array([-1.44871717e+01, 3.08059775e+03, -1.98171107e+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: [13.26772548 14.91803438 17.29407375] Fitting Results: (array([ 2.37149532e+01, -2.71638584e+03, 1.76310297e+05]), 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([0.20435725494909476, 0.20435725495838417]) list([0.2043572549532592]) list([0.204357254968123]) list([0.20435725496545065]) list([0.20435725496371066])] Formation Energy Fits By Size: [list([-7.147501056875097, -11.812364602159388]) list([-9.23874805697023]) list([-16.702947351247747]) list([-15.360986942603413]) list([-14.487171680877434])] Relaxation Volume Fits By Size: [list([17.184942200868754, 21.33521158961632]) list([19.04549789012978]) list([25.686300464916187]) list([24.492375465644134]) list([23.714953211604605])] [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" 0.20435725495838417 "source-unit" "eV" "source-std-uncert-value" 2.058069094346368e-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" 2.76728834622 "source-unit" "angstrom" } "host-b" { "source-value" 2.7672883462199995 "source-unit" "angstrom" } "host-c" { "source-value" 4.7767191669799995 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1040809691248799 "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" 2.76728834622 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7672883462199995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.7767191669799995 "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" [ "Zn" ] } } { "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" -11.812364602159388 "source-unit" "eV" "source-std-uncert-value" 4.890582749131664 } "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" 2.76728834622 "source-unit" "angstrom" } "host-b" { "source-value" 2.7672883462199995 "source-unit" "angstrom" } "host-c" { "source-value" 4.7767191669799995 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1040809691248799 "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" 2.76728834622 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7672883462199995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.7767191669799995 "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" [ "Zn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 21.33521158961632 "source-unit" "angstrom^3" "source-std-uncert-value" 4.351089329394941 } "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" 2.76728834622 "source-unit" "angstrom" } "host-b" { "source-value" 2.7672883462199995 "source-unit" "angstrom" } "host-c" { "source-value" 4.7767191669799995 "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" [ "Zn" ] } } ]