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 MEAM_LAMMPS_JangKimLee_2018_ZnMg__MO_474962707676_002 [2.769999949634075, 4.523390976092391] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.84999975 0. 0. ] [-6.92499987 11.99445162 0. ] [ 0. 0. 22.61695488]] Unrelaxed Cell Vector: [13.849999748170374, -6.924999874085187, 11.99445162432362, 0.0, 0.0, 22.616954880461954] Unrelaxed Cell Energy: -272.50000020693943 Energy of Unrelaxed Cell With Vacancy: -272.50000020693943 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:30 -270.952755* 0.1105 FIRE: 1 16:36:30 -270.954465* 0.1051 FIRE: 2 16:36:30 -270.957549* 0.0945 FIRE: 3 16:36:30 -270.961407* 0.0794 FIRE: 4 16:36:30 -270.965309* 0.0604 FIRE: 5 16:36:30 -270.968552* 0.0389 FIRE: 6 16:36:30 -270.970628* 0.0182 FIRE: 7 16:36:30 -270.971390* 0.0174 FIRE: 8 16:36:30 -270.971084* 0.0268 FIRE: 9 16:36:30 -270.971138* 0.0263 FIRE: 10 16:36:30 -270.971242* 0.0252 FIRE: 11 16:36:30 -270.971388* 0.0236 FIRE: 12 16:36:30 -270.971566* 0.0216 FIRE: 13 16:36:30 -270.971763* 0.0191 FIRE: 14 16:36:30 -270.971965* 0.0162 FIRE: 15 16:36:30 -270.972158* 0.0131 FIRE: 16 16:36:30 -270.972346* 0.0100 FIRE: 17 16:36:30 -270.972504* 0.0071 FIRE: 18 16:36:30 -270.972605* 0.0036 FIRE: 19 16:36:30 -270.972627* 0.0051 FIRE: 20 16:36:30 -270.972628* 0.0050 FIRE: 21 16:36:30 -270.972631* 0.0050 FIRE: 22 16:36:30 -270.972634* 0.0048 FIRE: 23 16:36:30 -270.972638* 0.0046 FIRE: 24 16:36:30 -270.972643* 0.0044 FIRE: 25 16:36:30 -270.972649* 0.0041 FIRE: 26 16:36:30 -270.972655* 0.0038 FIRE: 27 16:36:30 -270.972663* 0.0035 FIRE: 28 16:36:30 -270.972671* 0.0030 FIRE: 29 16:36:30 -270.972680* 0.0025 FIRE: 30 16:36:30 -270.972690* 0.0020 FIRE: 31 16:36:30 -270.972700* 0.0017 FIRE: 32 16:36:30 -270.972711* 0.0017 FIRE: 33 16:36:30 -270.972721* 0.0017 FIRE: 34 16:36:30 -270.972731* 0.0017 FIRE: 35 16:36:30 -270.972742* 0.0017 FIRE: 36 16:36:30 -270.972754* 0.0017 FIRE: 37 16:36:30 -270.972766* 0.0016 FIRE: 38 16:36:30 -270.972778* 0.0012 FIRE: 39 16:36:31 -270.972787* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.387149 Iterations: 227 Function evaluations: 456 Current VFE: 0.38714944683698604 Energy of Supercell: -272.50000020693943 Unrelaxed Cell Volume: 3757.199832848641 Current Relaxed Cell Volume: 3754.8819876277107 Current Relaxation Volume: 2.317845220930394 Current Cell: [[ 1.38861191e+01 0.00000000e+00 0.00000000e+00] [-6.94305968e+00 1.20257319e+01 0.00000000e+00] [-1.46932112e-05 1.17228365e-04 2.24855693e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:36 -271.022851* 0.0095 FIRE: 1 16:36:36 -271.022860* 0.0091 FIRE: 2 16:36:36 -271.022877* 0.0082 FIRE: 3 16:36:36 -271.022899* 0.0070 FIRE: 4 16:36:36 -271.022922* 0.0056 FIRE: 5 16:36:36 -271.022944* 0.0044 FIRE: 6 16:36:36 -271.022961* 0.0037 FIRE: 7 16:36:36 -271.022974* 0.0037 FIRE: 8 16:36:36 -271.022983* 0.0039 FIRE: 9 16:36:36 -271.022991* 0.0040 FIRE: 10 16:36:36 -271.022996* 0.0035 FIRE: 11 16:36:36 -271.022999* 0.0026 FIRE: 12 16:36:36 -271.023000* 0.0025 FIRE: 13 16:36:36 -271.023001* 0.0024 FIRE: 14 16:36:36 -271.023002* 0.0022 FIRE: 15 16:36:36 -271.023004* 0.0020 FIRE: 16 16:36:36 -271.023005* 0.0018 FIRE: 17 16:36:36 -271.023007* 0.0016 FIRE: 18 16:36:36 -271.023009* 0.0014 FIRE: 19 16:36:36 -271.023010* 0.0011 FIRE: 20 16:36:36 -271.023012* 0.0008 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.386988 Iterations: 370 Function evaluations: 672 Current VFE: 0.386988182177447 Energy of Supercell: -272.50000020693943 Unrelaxed Cell Volume: 3757.199832848641 Current Relaxed Cell Volume: 3754.88033671857 Current Relaxation Volume: 2.319496130071002 Current Cell: [[ 1.38862362e+01 0.00000000e+00 0.00000000e+00] [-6.94311794e+00 1.20258334e+01 0.00000000e+00] [-3.24177858e-05 5.30145855e-06 2.24851801e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:45 -271.023012* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.386988 Iterations: 207 Function evaluations: 416 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:55 -271.023012* 0.0008 FIRE: 1 16:36:55 -271.023012* 0.0007 FIRE: 2 16:36:55 -271.023012* 0.0007 FIRE: 3 16:36:55 -271.023013* 0.0006 FIRE: 4 16:36:55 -271.023013* 0.0006 FIRE: 5 16:36:55 -271.023013* 0.0005 FIRE: 6 16:36:55 -271.023013* 0.0004 FIRE: 7 16:36:56 -271.023014* 0.0003 FIRE: 8 16:36:56 -271.023014* 0.0002 FIRE: 9 16:36:56 -271.023014* 0.0002 FIRE: 10 16:36:56 -271.023014* 0.0002 FIRE: 11 16:36:56 -271.023015* 0.0002 FIRE: 12 16:36:56 -271.023015* 0.0002 FIRE: 13 16:36:56 -271.023015* 0.0002 FIRE: 14 16:36:56 -271.023015* 0.0002 FIRE: 15 16:36:56 -271.023015* 0.0002 FIRE: 16 16:36:56 -271.023015* 0.0002 FIRE: 17 16:36:56 -271.023015* 0.0001 FIRE: 18 16:36:56 -271.023015* 0.0001 FIRE: 19 16:36:56 -271.023015* 0.0001 FIRE: 20 16:36:56 -271.023015* 0.0001 Optimization terminated successfully. Current function value: 0.386985 Iterations: 265 Function evaluations: 551 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.3869853138784265 Vacancy Formation Energy (unrelaxed): 0.4572453781904642 Unrelaxed Cell Volume: 3757.199832848641 Relaxed Cell Volume: 3754.88033671857 Relaxation Volume: 2.319496130071002 Relaxed Cell Vector: [13.886233769051149, -6.943117161242211, 12.025831376010354, -4.6304235426517617e-07, 7.256487802690303e-06, 22.48517962309861] Unrelaxed Cell Vector: [13.849999748170374, -6.924999874085187, 11.99445162432362, 0.0, 0.0, 22.616954880461954] Relaxed Cell: [[ 1.38862338e+01 0.00000000e+00 0.00000000e+00] [-6.94311716e+00 1.20258314e+01 0.00000000e+00] [-4.63042354e-07 7.25648780e-06 2.24851796e+01]] Unrelaxed Cell: [[13.84999975 0. 0. ] [-6.92499987 11.99445162 0. ] [ 0. 0. 22.61695488]] Supercell Size: 6 Unrelaxed Cell: [[16.6199997 0. 0. ] [-8.30999985 14.39334195 0. ] [ 0. 0. 27.14034586]] Unrelaxed Cell Vector: [16.61999969780445, -8.309999848902224, 14.393341949188345, 0.0, 0.0, 27.140345856554347] Unrelaxed Cell Energy: -470.88000035760354 Energy of Unrelaxed Cell With Vacancy: -470.88000035760354 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:06 -469.332755* 0.1105 FIRE: 1 16:37:06 -469.334465* 0.1051 FIRE: 2 16:37:06 -469.337549* 0.0945 FIRE: 3 16:37:06 -469.341408* 0.0794 FIRE: 4 16:37:06 -469.345312* 0.0604 FIRE: 5 16:37:06 -469.348562* 0.0389 FIRE: 6 16:37:06 -469.350653* 0.0183 FIRE: 7 16:37:06 -469.351441* 0.0170 FIRE: 8 16:37:06 -469.351174* 0.0268 FIRE: 9 16:37:06 -469.351229* 0.0263 FIRE: 10 16:37:06 -469.351335* 0.0252 FIRE: 11 16:37:06 -469.351484* 0.0237 FIRE: 12 16:37:06 -469.351667* 0.0216 FIRE: 13 16:37:06 -469.351870* 0.0191 FIRE: 14 16:37:06 -469.352079* 0.0163 FIRE: 15 16:37:06 -469.352282* 0.0131 FIRE: 16 16:37:06 -469.352481* 0.0102 FIRE: 17 16:37:06 -469.352656* 0.0076 FIRE: 18 16:37:06 -469.352779* 0.0045 FIRE: 19 16:37:06 -469.352830* 0.0049 FIRE: 20 16:37:06 -469.352812* 0.0092 FIRE: 21 16:37:06 -469.352816* 0.0090 FIRE: 22 16:37:06 -469.352822* 0.0088 FIRE: 23 16:37:06 -469.352832* 0.0085 FIRE: 24 16:37:06 -469.352843* 0.0081 FIRE: 25 16:37:07 -469.352857* 0.0076 FIRE: 26 16:37:07 -469.352872* 0.0070 FIRE: 27 16:37:07 -469.352888* 0.0064 FIRE: 28 16:37:07 -469.352905* 0.0056 FIRE: 29 16:37:07 -469.352923* 0.0046 FIRE: 30 16:37:07 -469.352941* 0.0035 FIRE: 31 16:37:07 -469.352957* 0.0022 FIRE: 32 16:37:07 -469.352969* 0.0015 FIRE: 33 16:37:07 -469.352977* 0.0018 FIRE: 34 16:37:07 -469.352983* 0.0021 FIRE: 35 16:37:07 -469.352987* 0.0030 FIRE: 36 16:37:07 -469.352994* 0.0035 FIRE: 37 16:37:07 -469.353005* 0.0035 FIRE: 38 16:37:07 -469.353018* 0.0030 FIRE: 39 16:37:07 -469.353030* 0.0021 FIRE: 40 16:37:07 -469.353036* 0.0011 FIRE: 41 16:37:07 -469.353036* 0.0011 FIRE: 42 16:37:07 -469.353037* 0.0011 FIRE: 43 16:37:07 -469.353038* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.350577 Iterations: 202 Function evaluations: 428 Current VFE: 0.3505768009550252 Energy of Supercell: -470.88000035760354 Unrelaxed Cell Volume: 6492.441311162457 Current Relaxed Cell Volume: 6490.287993948573 Current Relaxation Volume: 2.153317213884293 Current Cell: [[ 1.66649550e+01 0.00000000e+00 0.00000000e+00] [-8.33247733e+00 1.44322743e+01 0.00000000e+00] [ 9.69558086e-05 -2.33844087e-05 2.69851631e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:13 -469.439424* 0.0094 FIRE: 1 16:37:13 -469.439433* 0.0089 FIRE: 2 16:37:13 -469.439451* 0.0079 FIRE: 3 16:37:13 -469.439474* 0.0066 FIRE: 4 16:37:13 -469.439499* 0.0052 FIRE: 5 16:37:13 -469.439521* 0.0042 FIRE: 6 16:37:13 -469.439538* 0.0034 FIRE: 7 16:37:13 -469.439551* 0.0036 FIRE: 8 16:37:13 -469.439560* 0.0041 FIRE: 9 16:37:13 -469.439568* 0.0042 FIRE: 10 16:37:13 -469.439574* 0.0037 FIRE: 11 16:37:13 -469.439578* 0.0026 FIRE: 12 16:37:13 -469.439579* 0.0030 FIRE: 13 16:37:13 -469.439579* 0.0029 FIRE: 14 16:37:13 -469.439581* 0.0027 FIRE: 15 16:37:13 -469.439582* 0.0025 FIRE: 16 16:37:13 -469.439584* 0.0022 FIRE: 17 16:37:14 -469.439587* 0.0018 FIRE: 18 16:37:14 -469.439589* 0.0013 FIRE: 19 16:37:14 -469.439591* 0.0010 FIRE: 20 16:37:14 -469.439593* 0.0008 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.350407 Iterations: 329 Function evaluations: 610 Current VFE: 0.35040743631117266 Energy of Supercell: -470.88000035760354 Unrelaxed Cell Volume: 6492.441311162457 Current Relaxed Cell Volume: 6490.291927974189 Current Relaxation Volume: 2.149383188268075 Current Cell: [[ 1.66650475e+01 0.00000000e+00 0.00000000e+00] [-8.33252372e+00 1.44323549e+01 0.00000000e+00] [ 5.87833777e-06 -3.77733163e-05 2.69848791e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:26 -469.439593* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.350407 Iterations: 207 Function evaluations: 417 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:35 -469.439593* 0.0008 FIRE: 1 16:37:35 -469.439593* 0.0007 FIRE: 2 16:37:35 -469.439593* 0.0007 FIRE: 3 16:37:35 -469.439594* 0.0006 FIRE: 4 16:37:35 -469.439594* 0.0005 FIRE: 5 16:37:35 -469.439595* 0.0004 FIRE: 6 16:37:35 -469.439595* 0.0004 FIRE: 7 16:37:35 -469.439596* 0.0003 FIRE: 8 16:37:35 -469.439596* 0.0002 FIRE: 9 16:37:35 -469.439597* 0.0002 FIRE: 10 16:37:35 -469.439597* 0.0002 FIRE: 11 16:37:35 -469.439597* 0.0003 FIRE: 12 16:37:35 -469.439597* 0.0003 FIRE: 13 16:37:35 -469.439597* 0.0003 FIRE: 14 16:37:35 -469.439597* 0.0003 FIRE: 15 16:37:35 -469.439597* 0.0002 FIRE: 16 16:37:35 -469.439597* 0.0002 FIRE: 17 16:37:35 -469.439598* 0.0002 FIRE: 18 16:37:35 -469.439598* 0.0002 FIRE: 19 16:37:35 -469.439598* 0.0002 FIRE: 20 16:37:35 -469.439598* 0.0001 Optimization terminated successfully. Current function value: 0.350403 Iterations: 286 Function evaluations: 589 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.3504026830800058 Vacancy Formation Energy (unrelaxed): 0.457245378190521 Unrelaxed Cell Volume: 6492.441311162457 Relaxed Cell Volume: 6490.291927974189 Relaxation Volume: 2.149383188268075 Relaxed Cell Vector: [16.665040090242726, -8.332520191828491, 14.432347995230902, 7.38459366960985e-06, 2.7701840277286807e-08, 26.98489432278646] Unrelaxed Cell Vector: [16.61999969780445, -8.309999848902224, 14.393341949188345, 0.0, 0.0, 27.140345856554347] Relaxed Cell: [[ 1.66650401e+01 0.00000000e+00 0.00000000e+00] [-8.33252019e+00 1.44323480e+01 0.00000000e+00] [ 7.38459367e-06 2.77018403e-08 2.69848943e+01]] Unrelaxed Cell: [[16.6199997 0. 0. ] [-8.30999985 14.39334195 0. ] [ 0. 0. 27.14034586]] Supercell Size: 7 Unrelaxed Cell: [[19.38999965 0. 0. ] [-9.69499982 16.79223227 0. ] [ 0. 0. 31.66373683]] Unrelaxed Cell Vector: [19.389999647438522, -9.694999823719261, 16.79223227405307, 0.0, 0.0, 31.663736832646737] Unrelaxed Cell Energy: -747.7400005678599 Energy of Unrelaxed Cell With Vacancy: -747.7400005678599 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:45 -746.192755* 0.1105 FIRE: 1 16:37:45 -746.194465* 0.1051 FIRE: 2 16:37:45 -746.197549* 0.0945 FIRE: 3 16:37:45 -746.201408* 0.0794 FIRE: 4 16:37:45 -746.205312* 0.0604 FIRE: 5 16:37:45 -746.208563* 0.0389 FIRE: 6 16:37:45 -746.210655* 0.0183 FIRE: 7 16:37:45 -746.211445* 0.0170 FIRE: 8 16:37:45 -746.211184* 0.0268 FIRE: 9 16:37:45 -746.211239* 0.0263 FIRE: 10 16:37:45 -746.211345* 0.0252 FIRE: 11 16:37:45 -746.211496* 0.0237 FIRE: 12 16:37:45 -746.211679* 0.0216 FIRE: 13 16:37:45 -746.211884* 0.0191 FIRE: 14 16:37:45 -746.212095* 0.0163 FIRE: 15 16:37:45 -746.212299* 0.0131 FIRE: 16 16:37:45 -746.212502* 0.0102 FIRE: 17 16:37:45 -746.212680* 0.0075 FIRE: 18 16:37:45 -746.212810* 0.0045 FIRE: 19 16:37:45 -746.212870* 0.0048 FIRE: 20 16:37:45 -746.212866* 0.0091 FIRE: 21 16:37:45 -746.212870* 0.0090 FIRE: 22 16:37:45 -746.212877* 0.0088 FIRE: 23 16:37:45 -746.212888* 0.0085 FIRE: 24 16:37:45 -746.212901* 0.0081 FIRE: 25 16:37:46 -746.212916* 0.0076 FIRE: 26 16:37:46 -746.212933* 0.0070 FIRE: 27 16:37:46 -746.212951* 0.0063 FIRE: 28 16:37:46 -746.212970* 0.0055 FIRE: 29 16:37:46 -746.212991* 0.0046 FIRE: 30 16:37:46 -746.213013* 0.0035 FIRE: 31 16:37:46 -746.213032* 0.0022 FIRE: 32 16:37:46 -746.213049* 0.0018 FIRE: 33 16:37:46 -746.213062* 0.0023 FIRE: 34 16:37:46 -746.213072* 0.0027 FIRE: 35 16:37:46 -746.213082* 0.0029 FIRE: 36 16:37:46 -746.213093* 0.0033 FIRE: 37 16:37:46 -746.213108* 0.0033 FIRE: 38 16:37:46 -746.213123* 0.0027 FIRE: 39 16:37:46 -746.213135* 0.0017 FIRE: 40 16:37:46 -746.213137* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.299623 Iterations: 206 Function evaluations: 437 Current VFE: 0.2996225815472826 Energy of Supercell: -747.7400005678599 Unrelaxed Cell Volume: 10309.75634133668 Current Relaxed Cell Volume: 10307.835580270827 Current Relaxation Volume: 1.9207610658540943 Current Cell: [[ 1.94434112e+01 0.00000000e+00 0.00000000e+00] [-9.72170596e+00 1.68384882e+01 0.00000000e+00] [ 1.56713993e-05 9.28131588e-05 3.14841465e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:58 -746.350378* 0.0097 FIRE: 1 16:37:58 -746.350388* 0.0092 FIRE: 2 16:37:58 -746.350407* 0.0082 FIRE: 3 16:37:58 -746.350431* 0.0068 FIRE: 4 16:37:58 -746.350457* 0.0053 FIRE: 5 16:37:58 -746.350479* 0.0041 FIRE: 6 16:37:58 -746.350497* 0.0033 FIRE: 7 16:37:58 -746.350510* 0.0036 FIRE: 8 16:37:58 -746.350520* 0.0042 FIRE: 9 16:37:58 -746.350528* 0.0044 FIRE: 10 16:37:58 -746.350535* 0.0039 FIRE: 11 16:37:58 -746.350541* 0.0028 FIRE: 12 16:37:58 -746.350543* 0.0031 FIRE: 13 16:37:58 -746.350544* 0.0030 FIRE: 14 16:37:58 -746.350545* 0.0028 FIRE: 15 16:37:58 -746.350547* 0.0025 FIRE: 16 16:37:58 -746.350549* 0.0022 FIRE: 17 16:37:58 -746.350552* 0.0018 FIRE: 18 16:37:58 -746.350554* 0.0014 FIRE: 19 16:37:58 -746.350556* 0.0010 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.299444 Iterations: 288 Function evaluations: 550 Current VFE: 0.2994443244119793 Energy of Supercell: -747.7400005678599 Unrelaxed Cell Volume: 10309.75634133668 Current Relaxed Cell Volume: 10307.840696646386 Current Relaxation Volume: 1.9156446902943571 Current Cell: [[ 1.94434820e+01 0.00000000e+00 0.00000000e+00] [-9.72174125e+00 1.68385493e+01 0.00000000e+00] [ 1.63184504e-05 -4.13535001e-07 3.14839332e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:38:10 -746.350556* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.299444 Iterations: 186 Function evaluations: 391 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:38:22 -746.350556* 0.0010 FIRE: 1 16:38:22 -746.350557* 0.0009 FIRE: 2 16:38:22 -746.350557* 0.0009 FIRE: 3 16:38:22 -746.350558* 0.0008 FIRE: 4 16:38:22 -746.350559* 0.0007 FIRE: 5 16:38:22 -746.350560* 0.0006 FIRE: 6 16:38:22 -746.350561* 0.0005 FIRE: 7 16:38:22 -746.350561* 0.0004 FIRE: 8 16:38:22 -746.350562* 0.0003 FIRE: 9 16:38:22 -746.350563* 0.0003 FIRE: 10 16:38:22 -746.350564* 0.0003 FIRE: 11 16:38:23 -746.350564* 0.0004 FIRE: 12 16:38:23 -746.350565* 0.0004 FIRE: 13 16:38:23 -746.350566* 0.0004 FIRE: 14 16:38:23 -746.350566* 0.0004 FIRE: 15 16:38:23 -746.350567* 0.0002 FIRE: 16 16:38:23 -746.350567* 0.0003 FIRE: 17 16:38:23 -746.350567* 0.0002 FIRE: 18 16:38:23 -746.350567* 0.0002 FIRE: 19 16:38:23 -746.350567* 0.0002 FIRE: 20 16:38:23 -746.350567* 0.0001 Optimization terminated successfully. Current function value: 0.299434 Iterations: 205 Function evaluations: 471 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.29943355877765043 Vacancy Formation Energy (unrelaxed): 0.4572453781904642 Unrelaxed Cell Volume: 10309.75634133668 Relaxed Cell Volume: 10307.840696646386 Relaxation Volume: 1.9156446902943571 Relaxed Cell Vector: [19.44347642855776, -9.721738326156697, 16.83854459730541, 1.631152527151792e-05, -4.2462656129164544e-07, 31.48394388307532] Unrelaxed Cell Vector: [19.389999647438522, -9.694999823719261, 16.79223227405307, 0.0, 0.0, 31.663736832646737] Relaxed Cell: [[ 1.94434764e+01 0.00000000e+00 0.00000000e+00] [-9.72173833e+00 1.68385446e+01 0.00000000e+00] [ 1.63115253e-05 -4.24626561e-07 3.14839439e+01]] Unrelaxed Cell: [[19.38999965 0. 0. ] [-9.69499982 16.79223227 0. ] [ 0. 0. 31.66373683]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.4572453781904642, 0.457245378190521, 0.4572453781904642] Formation Energy By Size: [0.3869853138784265, 0.3504026830800058, 0.29943355877765043] Relaxation Volume By Size: [2.319496130071002, 2.149383188268075, 1.9156446902943571] [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: [0.45724538 0.45724538] Fitting Results: (array([ 4.57245378e-01, -1.68638278e-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: [0.38698531 0.35040268] Fitting Results: (array([ 0.30015182, 10.85418716]), 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: [2.31949613 2.14938319] Fitting Results: (array([ 1.91571156, 50.47307064]), 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: [0.45724538 0.45724538] Fitting Results: (array([4.57245378e-01, 3.31572083e-11]), 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: [0.35040268 0.29943356] Fitting Results: (array([ 0.21274591, 29.73386206]), 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: [2.14938319 1.91564469] Fitting Results: (array([ 1.5181052 , 136.35604597]), 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: [0.45724538 0.45724538 0.45724538] Fitting Results: (array([ 4.57245378e-01, -2.35280357e-12]), array([2.08147567e-27]), 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: [0.38698531 0.35040268 0.29943356] Fitting Results: (array([ 0.26096796, 16.33427698]), array([0.00029632]), 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: [2.31949613 2.14938319 1.91564469] Fitting Results: (array([ 1.7374656 , 75.40180596]), array([0.00613184]), 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: [0.45724538 0.45724538 0.45724538] Fitting Results: (array([ 4.57245378e-01, 3.01526748e-10, -1.29544275e-09]), 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: [0.38698531 0.35040268 0.29943356] Fitting Results: (array([ 1.21110694e-01, 1.30990780e+02, -4.88782264e+02]), 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: [2.31949613 2.14938319 1.91564469] Fitting Results: (array([ 1.10125981e+00, 5.96970196e+02, -2.22345328e+03]), 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: [0.45724538 0.45724538 0.45724538] Fitting Results: (array([ 4.57245378e-01, 1.55582017e-10, -3.03684995e-09]), 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: [0.38698531 0.35040268 0.29943356] Fitting Results: (array([ 1.46255108e-01, 7.59245136e+01, -1.14583095e+03]), 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: [2.31949613 2.14938319 1.91564469] Fitting Results: (array([ 1.21564087e+00, 3.46475691e+02, -5.21234457e+03]), 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: [0.45724538 0.45724538 0.45724538] Fitting Results: (array([ 4.57245378e-01, 1.07412874e-10, -9.84112929e-09]), 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: [0.38698531 0.35040268 0.29943356] Fitting Results: (array([ 1.62627851e-01, 5.77498594e+01, -3.71314707e+03]), 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: [2.31949613 2.14938319 1.91564469] Fitting Results: (array([ 1.29011990e+00, 2.63799830e+02, -1.68909751e+04]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.4572453781905992, 0.4572453781903676], [0.4572453781904953], [0.4572453781901246], [0.4572453781901912], [0.4572453781902348]] Formation Energy Fits By Size: [[0.30015181659865875, 0.2127459142949043], [0.2609679628355375], [0.12111069413774277], [0.1462551081671834], [0.16262785104733918]] Relaxation Volume Fits By Size: [[1.9157115649124064, 1.5181051976776399], [1.7374655959517535], [1.1012598126734494], [1.215640865382557], [1.2901198953641289]] [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" 0.4572453781903676 "source-unit" "eV" "source-std-uncert-value" 1.0765634328890886e-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" 2.769999949634075 "source-unit" "angstrom" } "host-b" { "source-value" 2.769999949634075 "source-unit" "angstrom" } "host-c" { "source-value" 4.523390976092391 "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" 1.0900000008277737 "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" 2.769999949634075 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.769999949634075 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.523390976092391 "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" 0.2127459142949043 "source-unit" "eV" "source-std-uncert-value" 0.0916352207895542 } "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" 2.769999949634075 "source-unit" "angstrom" } "host-b" { "source-value" 2.769999949634075 "source-unit" "angstrom" } "host-c" { "source-value" 4.523390976092391 "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" 1.0900000008277737 "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" 2.769999949634075 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.769999949634075 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.523390976092391 "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" 1.5181051976776399 "source-unit" "angstrom^3" "source-std-uncert-value" 0.4168520108983522 } "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" 2.769999949634075 "source-unit" "angstrom" } "host-b" { "source-value" 2.769999949634075 "source-unit" "angstrom" } "host-c" { "source-value" 4.523390976092391 "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" ] } } ]